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

• ChemBase编号: 696014
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1c(NC(=O)N2CCC(C(=O)N3CCCC3)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Nc1snc(n1)C
• InChI: InChI=1S/C14H21N5O2S/c1-10-15-13(22-17-10)16-14(21)19-8-4-11(5-9-19)12(20)18-6-2-3-7-18/h11H,2-9H2,1H3,(H,15,16,17,21)
• InChIKey: UNSBZIQSBOSGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.17

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.235382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0234413
• LogD (pH = 7.4): 1.0228432
• Log P: 1.0234553
• 摩尔折射率: 86.049 cm^3
• 极化性: 31.478222 Å^3
• 极化表面积: 78.43 Å^2