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

• ChemBase编号: 581681
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(Cc3ncccn3)CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ncccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H22N6OS/c1-14-24-25-20(28-14)15-6-4-7-16(12-15)23-19(27)17-8-2-3-11-26(17)13-18-21-9-5-10-22-18/h4-7,9-10,12,17H,2-3,8,11,13H2,1H3,(H,23,27)
• InChIKey: PLZFXDDWJCODQS-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-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1071508
• LogD (pH = 7.4): 2.216206
• Log P: 2.2177906
• 摩尔折射率: 121.8984 cm^3
• 极化性: 41.97045 Å^3
• 极化表面积: 83.9 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.76
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5