1-(4-chlorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 715906
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2[nH]nc(c2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H27ClN4O/c1-15-11-19(25-24-15)14-26-10-2-3-16(13-26)12-23-20(27)21(8-9-21)17-4-6-18(22)7-5-17/h4-7,11,16H,2-3,8-10,12-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: SSMKUZQLJQMLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 109.1019 cm^3
• 极化性: 41.883877 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.424972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6438799
• LogD (pH = 7.4): 2.3636508
• Log P: 2.876039

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.83