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

• ChemBase编号: 400036
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)Nc1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H21N5OS/c1-14-23-24-19(27-14)15-7-6-8-16(13-15)22-20(26)25-12-5-3-10-18(25)17-9-2-4-11-21-17/h2,4,6-9,11,13,18H,3,5,10,12H2,1H3,(H,22,26)
• InChIKey: NJURGWLFDBRQIJ-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]-2-(pyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-pyridin-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8840015
• LogD (pH = 7.4): 2.8980556
• Log P: 2.898239
• 摩尔折射率: 118.0854 cm^3
• 极化性: 40.623398 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3