N-(2-chlorophenyl)-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 487669
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: N(C(=O)CCC1CCN(CC2CC=CCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H29ClN2O/c22-19-8-4-5-9-20(19)23-21(25)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-2,4-5,8-9,17-18H,3,6-7,10-16H2,(H,23,25)
• InChIKey: KJRLHBDKFOXWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2-chlorophenyl)-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2-chlorophenyl)-3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.738754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1969954
• LogD (pH = 7.4): 1.6742396
• Log P: 4.6871586
• 摩尔折射率: 107.4898 cm^3
• 极化性: 40.85426 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: 4.48
• LOG S: -5.32
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6