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

• ChemBase编号: 472640
• 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)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H37N3O/c1-21-8-3-4-10-24(21)16-19-29-17-14-23(15-18-29)20-30(25-11-5-6-12-25)27(31)26-13-7-9-22(2)28-26/h3-4,7-10,13,23,25H,5-6,11-12,14-20H2,1-2H3
• InChIKey: XFDLPUHGALCLNI-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-2-carboxamide
• IUPAC传统名: N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopentyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6196911
• LogD (pH = 7.4): 3.0586836
• Log P: 4.9394507
• 摩尔折射率: 128.0835 cm^3
• 极化性: 49.34954 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: -4.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7