methyl 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 684789
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: C(=O)(C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-26-21(25)16-9-7-15(8-10-16)13-23-11-3-5-18(14-23)20(24)17-4-2-6-19(22)12-17/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3
• InChIKey: XYLRHVZMCYZWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(3-chlorobenzoyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 16.344658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1590328
• LogD (pH = 7.4): 3.9046583
• Log P: 4.505421
• 摩尔折射率: 103.4758 cm^3
• 极化性: 39.942135 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.14
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5