N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 715036
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCC(CC1)CSC
• InChI: InChI=1S/C19H29N3O3S/c1-14-12-16(18(23)20-8-11-25-2)4-5-17(14)21-19(24)22-9-6-15(7-10-22)13-26-3/h4-5,12,15H,6-11,13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: JLFXNHNYCHLBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.950122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2825637
• LogD (pH = 7.4): 2.2825627
• Log P: 2.282564
• 摩尔折射率: 108.6728 cm^3
• 极化性: 40.550877 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7