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

• ChemBase编号: 621011
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: C(=O)(c1c(nccc1)C)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccnc1C)C1CCCC1
• InChI: InChI=1S/C27H37N3O/c1-21-8-3-4-9-24(21)15-19-29-17-13-23(14-18-29)20-30(25-10-5-6-11-25)27(31)26-12-7-16-28-22(26)2/h3-4,7-9,12,16,23,25H,5-6,10-11,13-15,17-20H2,1-2H3
• InChIKey: KOWNKSFXWLNZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-2-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): 1.1894737
• LogD (pH = 7.4): 2.672243
• Log P: 4.5536003
• 摩尔折射率: 128.4555 cm^3
• 极化性: 49.345005 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: 4.7
• LOG S: -4.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7