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

• ChemBase编号: 827289
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: N1(C(=O)c2ccc(cc2)OC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C23H24N4O3S/c1-15-25-26-22(31-15)17-6-5-7-18(14-17)24-21(28)20-8-3-4-13-27(20)23(29)16-9-11-19(30-2)12-10-16/h5-7,9-12,14,20H,3-4,8,13H2,1-2H3,(H,24,28)
• InChIKey: YXBRWPXJRTXJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(4-methoxybenzoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(4-methoxybenzoyl)-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): 3.011049
• LogD (pH = 7.4): 3.0110548
• Log P: 3.0110557
• 摩尔折射率: 132.5157 cm^3
• 极化性: 45.752632 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.86
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4