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

• ChemBase编号: 525494
• 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)c1ncccc1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccccn1)C1CCCC1
• InChI: InChI=1S/C26H35N3O/c1-21-8-2-3-9-23(21)15-19-28-17-13-22(14-18-28)20-29(24-10-4-5-11-24)26(30)25-12-6-7-16-27-25/h2-3,6-9,12,16,22,24H,4-5,10-11,13-15,17-20H2,1H3
• InChIKey: XGXHHVIXWSLYRM-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-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopentyl-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): 1.488392
• LogD (pH = 7.4): 2.9273143
• Log P: 4.8080807
• 摩尔折射率: 123.492 cm^3
• 极化性: 47.58262 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: -4.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7