3-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 444088
• 分子式: C10H17N5OS
• 平均质量: 255.33988
• 单一同位素质量: 255.11538119
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C10H17N5OS/c1-7-13-14-9(17-7)12-10(16)15-4-2-3-8(5-11)6-15/h8H,2-6,11H2,1H3,(H,12,14,16)
• InChIKey: CLXKKHISIHKFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.42019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3884552
• LogD (pH = 7.4): -2.6700234
• Log P: -0.74122494
• 摩尔折射率: 68.7373 cm^3
• 极化性: 25.115776 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2