N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 839706
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H36N4O/c1-20-7-3-4-8-23(20)13-16-29-14-11-22(12-15-29)19-30(24-9-5-6-10-24)26(31)25-18-27-21(2)17-28-25/h3-4,7-8,17-18,22,24H,5-6,9-16,19H2,1-2H3
• InChIKey: CFHUDTREDSPDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-cyclopentyl-5-methyl-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): 0.4021037
• LogD (pH = 7.4): 1.8410122
• Log P: 3.7217784
• 摩尔折射率: 125.9266 cm^3
• 极化性: 48.44113 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: 3.58
• LOG S: -4.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7