2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 628244
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc(n1)C)Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-14-5-3-7-17(22-14)13-23-10-4-6-15(12-23)20(24)18-11-16(21)8-9-19(18)25-2/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3
• InChIKey: XYRNMGYSOIOHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (5-chloro-2-methoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.862304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.054483
• LogD (pH = 7.4): 3.2489696
• Log P: 3.3394427
• 摩尔折射率: 99.8261 cm^3
• 极化性: 38.903797 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 4.11
• LOG S: -3.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4