N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 707838
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(CCC(CCC(=O)NCCc2c(Cl)cccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C17H25ClN2O/c1-20-12-9-14(10-13-20)6-7-17(21)19-11-8-15-4-2-3-5-16(15)18/h2-5,14H,6-13H2,1H3,(H,19,21)
• InChIKey: GLKVRAMHTLNLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.343315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4394999
• LogD (pH = 7.4): 0.8891726
• Log P: 2.9303627
• 摩尔折射率: 88.4374 cm^3
• 极化性: 34.45268 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: 2.78
• LOG S: -3.83
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6