1-({[1-(2-chlorophenyl)cyclopropyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 709226
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C1(c2c(Cl)cccc2)(NC(=O)CN2CCC(C(=O)N)CC2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1Cl)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H22ClN3O2/c18-14-4-2-1-3-13(14)17(7-8-17)20-15(22)11-21-9-5-12(6-10-21)16(19)23/h1-4,12H,5-11H2,(H2,19,23)(H,20,22)
• InChIKey: YWXQZMAAJIYACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2-chlorophenyl)cyclopropyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(2-chlorophenyl)cyclopropyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[1-(2-chlorophenyl)cyclopropyl]amino}-2-oxoethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.773979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85952395
• LogD (pH = 7.4): 0.7501361
• Log P: 1.0689054
• 摩尔折射率: 89.5139 cm^3
• 极化性: 34.955868 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.53
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5