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

• ChemBase编号: 655355
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1=O)Nc1nnc(s1)C
• InChI: InChI=1S/C14H21N5O2S/c1-10-16-17-13(22-10)15-14(21)19-7-2-4-11(9-19)8-18-6-3-5-12(18)20/h11H,2-9H2,1H3,(H,15,17,21)
• InChIKey: VEZOUVWZUMXWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11002344
• LogD (pH = 7.4): -0.11052684
• Log P: -0.1100155
• 摩尔折射率: 85.9731 cm^3
• 极化性: 31.475452 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: -0.16
• LOG S: -2.73
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3