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

• ChemBase编号: 320545
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3cnc(cc3)C)CC2)ccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23N5O2S/c1-14-6-7-18(13-23-14)22(29)27-10-8-16(9-11-27)20(28)24-19-5-3-4-17(12-19)21-26-25-15(2)30-21/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,28)
• InChIKey: MZDBLQCLEDMWBQ-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-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxamide
• 别名: 1-[(6-methyl-3-pyridinyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.58651
• LogD (pH = 7.4): 1.6148548
• Log P: 1.6152296
• 摩尔折射率: 128.8971 cm^3
• 极化性: 44.104855 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: 0.99
• LOG S: -6.42
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4