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

• ChemBase编号: 546710
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H21ClN2O/c1-14-4-2-6-18(21-14)13-22-11-3-5-16(12-22)19(23)15-7-9-17(20)10-8-15/h2,4,6-10,16H,3,5,11-13H2,1H3
• InChIKey: FXRSVCJYTMRVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.450752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9182445
• LogD (pH = 7.4): 3.3295755
• Log P: 3.497114
• 摩尔折射率: 93.3629 cm^3
• 极化性: 36.39242 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: 3.92
• LOG S: -3.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4