N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 710867
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1ccncc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccncc1
• InChI: InChI=1S/C26H35N3O/c1-21-6-2-3-7-23(21)14-19-28-17-12-22(13-18-28)20-29(25-8-4-5-9-25)26(30)24-10-15-27-16-11-24/h2-3,6-7,10-11,15-16,22,25H,4-5,8-9,12-14,17-20H2,1H3
• InChIKey: KPHIMYYBJTWSQH-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)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-4-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0997328
• LogD (pH = 7.4): 2.5414286
• Log P: 4.4222302
• 摩尔折射率: 123.864 cm^3
• 极化性: 47.576862 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7