3-(2-methylpiperidin-1-yl)-N-[4-(methylsulfanyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 724969
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)Nc2ccc(SC)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H25N3OS/c1-13-5-3-4-10-20(13)15-11-19(12-15)17(21)18-14-6-8-16(22-2)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,18,21)
• InChIKey: YIYPKDNSQOQULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[4-(methylsulfanyl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[4-(methylsulfanyl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[4-(methylthio)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64471453
• LogD (pH = 7.4): 2.4105113
• Log P: 3.1268077
• 摩尔折射率: 94.4311 cm^3
• 极化性: 36.02795 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3