N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase ID: 412231
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H35N3O3/c1-31(28(33)24-6-4-12-30-19-24)27(18-20-5-3-7-25(16-20)35-2)22-10-13-32(14-11-22)29(34)26-17-21-8-9-23(26)15-21/h3-9,12,16,19,21-23,26-27H,10-11,13-15,17-18H2,1-2H3/t21-,23+,26-,27?/m1/s1
• InChIKey: CNJOKFCVGADATG-QIIUKACISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• Synonyms: N-[1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0954752
• LogD (pH = 7.4): 3.1003587
• Log P: 3.1004214
• Molar Refractivity: 137.827 cm^3
• Polarizability: 52.619896 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.29
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6