2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 512051
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C22H27N3O3/c1-13-10-17(11-14(2)20(13)28-4)19(26)16-6-5-9-25(12-16)22-18(21(23)27)8-7-15(3)24-22/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,23,27)
• InChIKey: VBKSGHRZFHNDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.999297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8182437
• LogD (pH = 7.4): 3.281583
• Log P: 3.2925138
• 摩尔折射率: 110.9037 cm^3
• 极化性: 41.187138 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.71
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5