N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 410590
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H37N3O/c1-21-7-3-4-8-24(21)15-18-29-16-13-23(14-17-29)20-30(26-9-5-6-10-26)27(31)25-12-11-22(2)28-19-25/h3-4,7-8,11-12,19,23,26H,5-6,9-10,13-18,20H2,1-2H3
• InChIKey: XXUACAZJJKGLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.20531
• LogD (pH = 7.4): 2.6724613
• Log P: 4.5536003
• 摩尔折射率: 128.4555 cm^3
• 极化性: 49.34423 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: 4.53
• LOG S: -5.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7