3-(hydroxymethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-propylpiperidine-1-carboxamide

• ChemBase编号: 731105
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)CCC)snc1C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H22N4O2S/c1-3-5-13(9-18)6-4-7-17(8-13)12(19)15-11-14-10(2)16-20-11/h18H,3-9H2,1-2H3,(H,14,15,16,19)
• InChIKey: ANMCHVJQPLODNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-propylpiperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-propylpiperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1013124
• LogD (pH = 7.4): 2.1007125
• Log P: 2.101326
• 摩尔折射率: 80.4989 cm^3
• 极化性: 29.740396 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4