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

• ChemBase编号: 506398
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1c[nH]nc1)C1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-19-6-2-3-7-21(19)12-15-27-13-10-20(11-14-27)18-28(23-8-4-5-9-23)24(29)22-16-25-26-17-22/h2-3,6-7,16-17,20,23H,4-5,8-15,18H2,1H3,(H,25,26)
• InChIKey: UBXRKWOXFHHJRG-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)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.048232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62447107
• LogD (pH = 7.4): 2.0624113
• Log P: 3.5527945
• 摩尔折射率: 119.7083 cm^3
• 极化性: 45.271618 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.04
• LOG S: -4.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7