3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)-N-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 698783
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)NCCOC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCNC(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-27-12-10-22-19(26)24-11-2-3-15(14-24)13-23-18(25)20(8-9-20)16-4-6-17(21)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: NJCACRDGOVYIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: 3-[({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.665113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8660595
• LogD (pH = 7.4): 1.8660599
• Log P: 1.8660599
• 摩尔折射率: 105.221 cm^3
• 极化性: 40.79481 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.64
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7