1-(4-chlorophenyl)-N-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 446310
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCn2ncnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H26ClN5O2/c22-18-5-3-17(4-6-18)21(8-9-21)20(29)24-12-16-2-1-10-26(13-16)19(28)7-11-27-15-23-14-25-27/h3-6,14-16H,1-2,7-13H2,(H,24,29)
• InChIKey: DQJFJRSZELKFQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6755897
• LogD (pH = 7.4): 1.6758298
• Log P: 1.6758329
• 摩尔折射率: 122.8799 cm^3
• 极化性: 42.650276 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7