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

• ChemBase编号: 762873
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CCC(C(=O)NCCCSC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3S/c1-24-17-7-4-15(5-8-17)10-12-21-14-16(6-9-18(21)22)19(23)20-11-3-13-25-2/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,20,23)
• InChIKey: BNRJMGFJCDPHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.723947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7477201
• LogD (pH = 7.4): 1.7477202
• Log P: 1.7477202
• 摩尔折射率: 102.2285 cm^3
• 极化性: 39.69456 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7