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

• ChemBase编号: 784644
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCN2OCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C22H30ClN3O3/c23-19-6-4-18(5-7-19)22(9-10-22)21(28)24-15-17-3-1-11-25(16-17)20(27)8-13-26-12-2-14-29-26/h4-7,17H,1-3,8-16H2,(H,24,28)
• InChIKey: BGINSQFDJUHPOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.47

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.828355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.65275
• LogD (pH = 7.4): 1.6529138
• Log P: 1.652916
• 摩尔折射率: 112.5811 cm^3
• 极化性: 44.126152 Å^3
• 极化表面积: 61.88 Å^2