3-(2-methylpiperidin-1-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide

• ChemBase编号: 650314
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: s1c(nnc1NC(=O)N1CC(N2C(C)CCCC2)C1)c1sccc1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C16H21N5OS2/c1-11-5-2-3-7-21(11)12-9-20(10-12)16(22)17-15-19-18-14(24-15)13-6-4-8-23-13/h4,6,8,11-12H,2-3,5,7,9-10H2,1H3,(H,17,19,22)
• InChIKey: NIAVIPJCQQPEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.239829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4442193
• LogD (pH = 7.4): 2.1830347
• Log P: 2.759805
• 摩尔折射率: 108.4682 cm^3
• 极化性: 37.069748 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3