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

• ChemBase编号: 327041
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Nc1nnc(s1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6OS/c1-15-21-9-11-25(15)13-17-8-5-10-26(14-17)20(27)22-19-24-23-18(28-19)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3,(H,22,24,27)
• InChIKey: ZBZWZMKNWGAYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2691493
• LogD (pH = 7.4): 2.0370696
• Log P: 2.281774
• 摩尔折射率: 111.8906 cm^3
• 极化性: 41.29804 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5