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

• ChemBase编号: 556430
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: N1(C(=O)c2ncccc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H21N5O2S/c1-14-24-25-20(29-14)15-7-6-8-16(13-15)23-19(27)18-10-3-5-12-26(18)21(28)17-9-2-4-11-22-17/h2,4,6-9,11,13,18H,3,5,10,12H2,1H3,(H,23,27)
• InChIKey: OKLJEYQKYSQLNO-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-(pyridine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyridine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-pyridinylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3368835
• LogD (pH = 7.4): 2.3369036
• Log P: 2.3369048
• 摩尔折射率: 123.5236 cm^3
• 极化性: 42.347504 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.77
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4