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

• ChemBase编号: 689546
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H23N5OS/c1-15-24-25-21(28-15)18-3-2-4-19(13-18)23-20(27)17-7-11-26(12-8-17)14-16-5-9-22-10-6-16/h2-6,9-10,13,17H,7-8,11-12,14H2,1H3,(H,23,27)
• InChIKey: MSWPDUCQWMVXGM-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-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64990854
• LogD (pH = 7.4): 1.1186697
• Log P: 2.1272638
• 摩尔折射率: 123.9765 cm^3
• 极化性: 42.853203 Å^3
• 极化表面积: 71.01 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: 1.46
• LOG S: -4.6
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5