2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 776775
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C20H22ClN3O2/c1-12-10-15(21)6-8-16(12)18(25)14-4-3-9-24(11-14)20-17(19(22)26)7-5-13(2)23-20/h5-8,10,14H,3-4,9,11H2,1-2H3,(H2,22,26)
• InChIKey: YPTDFXNKRNIABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.998623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0665383
• LogD (pH = 7.4): 3.5298777
• Log P: 3.5408084
• 摩尔折射率: 104.2041 cm^3
• 极化性: 38.783463 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.77
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4