(2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)prop-2-enamide

• ChemBase ID: 856998
• Molecular Formular: C28H37N3O
• Molecular Mass: 431.61288
• Monoisotopic Mass: 431.29366282
• SMILES: N(C(=O)/C=C/c1ncccc1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)/C=C/c1ccccn1
• InChI: InChI=1S/C28H37N3O/c1-23-8-2-3-9-25(23)17-21-30-19-15-24(16-20-30)22-31(27-11-4-5-12-27)28(32)14-13-26-10-6-7-18-29-26/h2-3,6-10,13-14,18,24,27H,4-5,11-12,15-17,19-22H2,1H3/b14-13+
• InChIKey: VTDJDVGIBDKSCC-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)prop-2-enamide
• Synonyms: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(2-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Polarizability: 51.331356 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8038211
• LogD (pH = 7.4): 3.2798862
• Log P: 5.161149
• Molar Refractivity: 133.1626 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 4.9
• LOG S: -5.68