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

• ChemBase编号: 768674
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(Cc3nc[nH]c3C)CCCC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1Cc1nc[nH]c1C
• InChI: InChI=1S/C20H24N6OS/c1-13-17(22-12-21-13)11-26-9-4-3-8-18(26)19(27)23-16-7-5-6-15(10-16)20-25-24-14(2)28-20/h5-7,10,12,18H,3-4,8-9,11H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: ZXSLLEQEWFPOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.893656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70935977
• LogD (pH = 7.4): 1.8469776
• Log P: 1.9746945
• 摩尔折射率: 123.3057 cm^3
• 极化性: 42.337864 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.28
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5