N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 542687
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N(C(=O)CCc1nccnc1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCc1nccnc1
• InChI: InChI=1S/C27H38N4O/c1-22-6-2-3-7-24(22)14-19-30-17-12-23(13-18-30)21-31(26-8-4-5-9-26)27(32)11-10-25-20-28-15-16-29-25/h2-3,6-7,15-16,20,23,26H,4-5,8-14,17-19,21H2,1H3
• InChIKey: VDGVAJBPZKDPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyrazin-2-yl)propanamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18352923
• LogD (pH = 7.4): 1.6224416
• Log P: 3.503208
• 摩尔折射率: 129.9357 cm^3
• 极化性: 50.57425 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 9