N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 506378
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(Nc1sc(nn1)C)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C16H21N5OS/c1-12-19-20-15(23-12)18-16(22)21-11-5-3-7-14(21)9-8-13-6-2-4-10-17-13/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,18,20,22)
• InChIKey: CQMYOYSAFJRXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.300244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8838462
• LogD (pH = 7.4): 1.9300524
• Log P: 1.9312034
• 摩尔折射率: 91.8364 cm^3
• 极化性: 34.079243 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.91
• LOG S: -1.95
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4