3-(4-chlorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 458855
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-7-3-5-17(21(19)26-2)14-23-12-4-6-16(13-23)20(24)15-8-10-18(22)11-9-15/h3,5,7-11,16H,4,6,12-14H2,1-2H3
• InChIKey: PDCDDPDCAYFISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• 别名: (4-chlorophenyl)[1-(2,3-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.45153
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.158072
• LogD (pH = 7.4): 3.8105407
• Log P: 4.186602
• 摩尔折射率: 104.3769 cm^3
• 极化性: 40.561768 Å^3
• 极化表面积: 38.77 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: 4.58
• LOG S: -3.62
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4