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

• ChemBase编号: 701097
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1nccnc1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cnccn1)C1CCCC1
• InChI: InChI=1S/C25H34N4O/c1-20-6-2-3-7-22(20)12-17-28-15-10-21(11-16-28)19-29(23-8-4-5-9-23)25(30)24-18-26-13-14-27-24/h2-3,6-7,13-14,18,21,23H,4-5,8-12,15-17,19H2,1H3
• InChIKey: CKSQPOIQZWZQJO-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)pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27073476
• LogD (pH = 7.4): 1.7096422
• Log P: 3.590408
• 摩尔折射率: 121.3351 cm^3
• 极化性: 46.674603 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7