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

• ChemBase编号: 614639
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1c(NC(=O)N2CC(CN3C(=O)CCC3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H21N5O2S/c1-10-15-13(22-17-10)16-14(21)19-7-2-4-11(9-19)8-18-6-3-5-12(18)20/h11H,2-9H2,1H3,(H,15,16,17,21)
• InChIKey: SMVSYPKVYNBAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91299826
• LogD (pH = 7.4): 0.91239923
• Log P: 0.91301197
• 摩尔折射率: 85.8473 cm^3
• 极化性: 31.478222 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.85
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3