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

• ChemBase编号: 675342
• 分子式: C20H25ClN6O2
• 平均质量: 416.9045
• 单一同位素质量: 416.17275175
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCn2nnnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H25ClN6O2/c21-17-5-3-16(4-6-17)20(8-9-20)19(29)22-12-15-2-1-10-26(13-15)18(28)7-11-27-14-23-24-25-27/h3-6,14-15H,1-2,7-13H2,(H,22,29)
• InChIKey: JRLDYDARQOOATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.313958
• LogD (pH = 7.4): 1.3139583
• Log P: 1.3139583
• 摩尔折射率: 122.279 cm^3
• 极化性: 41.81979 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.16
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7