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

• ChemBase编号: 352257
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-10-7-16(20(12-19)26-2)13-23-11-3-4-17(14-23)21(24)15-5-8-18(22)9-6-15/h5-10,12,17H,3-4,11,13-14H2,1-2H3
• InChIKey: DBMWZIWBWJKMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(2,4-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(2,4-dimethoxyphenyl)methyl]piperidine
• 别名: (4-chlorophenyl)[1-(2,4-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): 2.181296
• LogD (pH = 7.4): 3.8244107
• Log P: 4.186602
• 摩尔折射率: 104.3769 cm^3
• 极化性: 40.56023 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: 4.93
• LOG S: -3.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4