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

• ChemBase编号: 445403
• 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)C2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N6OS/c1-14-23-24-20(28-14)16-4-3-5-17(12-16)22-19(27)15-6-9-26(10-7-15)13-18-21-8-11-25(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,22,27)
• InChIKey: ROBXIRSVKXRQJL-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.054852728
• LogD (pH = 7.4): 1.3187639
• Log P: 1.5233086
• 摩尔折射率: 123.3119 cm^3
• 极化性: 42.335327 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5