1-(4-chlorophenyl)-N-{[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 617152
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: C1(CC1)(C(=O)NCC1CN(CC=C(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(=CCN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H29ClN2O/c1-16(2)9-13-24-12-3-4-17(15-24)14-23-20(25)21(10-11-21)18-5-7-19(22)8-6-18/h5-9,17H,3-4,10-15H2,1-2H3,(H,23,25)
• InChIKey: ONJYTQGQZSAENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.211702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99741143
• LogD (pH = 7.4): 2.625468
• Log P: 4.1572566
• 摩尔折射率: 105.4511 cm^3
• 极化性: 40.847885 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6