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

• ChemBase编号: 718097
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n1c(NC(=O)N2CCC(C(=O)N3CCCCC3)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)Nc1snc(n1)C
• InChI: InChI=1S/C15H23N5O2S/c1-11-16-14(23-18-11)17-15(22)20-9-5-12(6-10-20)13(21)19-7-3-2-4-8-19/h12H,2-10H2,1H3,(H,16,17,18,22)
• InChIKey: NGKOTXPCKXPWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4436802
• LogD (pH = 7.4): 1.4430825
• Log P: 1.4436945
• 摩尔折射率: 90.65 cm^3
• 极化性: 33.304035 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.26
• LOG S: -2.75
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2