N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 469681
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(=O)c2cnc(cc2)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23N5O2S/c1-14-9-10-17(13-23-14)22(29)27-11-4-3-8-19(27)20(28)24-18-7-5-6-16(12-18)21-26-25-15(2)30-21/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3,(H,24,28)
• InChIKey: QXGXAGAHRGEYGK-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-(6-methylpyridine-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-2-carboxamide
• 别名: 1-[(6-methyl-3-pyridinyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.053997
• LogD (pH = 7.4): 2.0820532
• Log P: 2.0824246
• 摩尔折射率: 128.4871 cm^3
• 极化性: 44.104633 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: 2.38
• LOG S: -6.24
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4