1-[2-(4-chlorophenyl)ethyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 491319
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: N1(C(=O)CCC(C(=O)NCCCSC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O2S/c1-24-12-2-10-20-18(23)15-5-8-17(22)21(13-15)11-9-14-3-6-16(19)7-4-14/h3-4,6-7,15H,2,5,8-13H2,1H3,(H,20,23)
• InChIKey: RNRSWCJAHSCLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[3-(methylthio)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.461033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5094361
• LogD (pH = 7.4): 2.5094361
• Log P: 2.5094361
• 摩尔折射率: 100.5701 cm^3
• 极化性: 39.0472 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7