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

• ChemBase编号: 483336
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(C(CCC(=O)NCCc2cc(Cl)ccc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H25ClN2O/c1-20-12-3-2-7-16(20)8-9-17(21)19-11-10-14-5-4-6-15(18)13-14/h4-6,13,16H,2-3,7-12H2,1H3,(H,19,21)
• InChIKey: JOMRFANPKHABRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24982972
• LogD (pH = 7.4): 1.0273316
• Log P: 3.1378725
• 摩尔折射率: 88.2306 cm^3
• 极化性: 34.450184 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: 3.08
• LOG S: -4.08
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6