(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 399365
• Molecular Formular: C29H37N3O2
• Molecular Mass: 459.62298
• Monoisotopic Mass: 459.28857744
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H37N3O2/c1-31(20-25-7-3-4-13-30-25)28(19-21-6-5-8-26(17-21)34-2)23-11-14-32(15-12-23)29(33)27-18-22-9-10-24(27)16-22/h3-10,13,17,22-24,27-28H,11-12,14-16,18-20H2,1-2H3/t22-,24+,27+,28?/m1/s1
• InChIKey: PBUCDRSIPPKDJT-LCQMAITASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)-N-methyl-N-(2-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8481054
• LogD (pH = 7.4): 2.571272
• Log P: 3.8252976
• Molar Refractivity: 136.9757 cm^3
• Polarizability: 53.091595 Å^3
• Polar Surface Area: 45.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.42
• Polar Surface Area: 45.67 Å^2