2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 417318
• 分子式: C20H23ClN2O
• 平均质量: 342.86242
• 单一同位素质量: 342.14989105
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H23ClN2O/c1-14-11-17(21)8-9-19(14)20(24)16-6-4-10-23(12-16)13-18-7-3-5-15(2)22-18/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3
• InChIKey: AYBYXNMCZRGXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (4-chloro-2-methylphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.5561
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4547586
• LogD (pH = 7.4): 3.8505433
• Log P: 4.0105352
• 摩尔折射率: 98.4041 cm^3
• 极化性: 38.158443 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.42
• LOG S: -4.06
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4