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

• ChemBase编号: 649000
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(NC(=O)N2CCC(CN3C(=O)CCC3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2S/c25-16-7-4-10-24(16)13-14-8-11-23(12-9-14)19(26)21-18-20-17(22-27-18)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,20,21,22,26)
• InChIKey: VBYNAPJKNNQZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.7328 cm^3
• 极化性: 39.901352 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.220237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.711025
• LogD (pH = 7.4): 2.7104003
• Log P: 2.711034

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.36