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

• ChemBase编号: 856998
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• 极化性: 51.331356 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8038211
• LogD (pH = 7.4): 3.2798862
• Log P: 5.161149
• 摩尔折射率: 133.1626 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.68