{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 757285
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1=CCCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C26H33N3O/c1-28(20-22-11-15-27-16-12-22)25(19-21-7-3-2-4-8-21)23-13-17-29(18-14-23)26(30)24-9-5-6-10-24/h2-4,7-9,11-12,15-16,23,25H,5-6,10,13-14,17-20H2,1H3
• InChIKey: QQVYODUZGFZSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58807325
• LogD (pH = 7.4): 1.7771927
• Log P: 4.003494
• Molar Refractivity: 123.499 cm^3
• Polarizability: 47.63832 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.41
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7