3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 687715
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(C1CN(Cc2cc(cc(c2)OC)OC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)Cl)cc(c1)OC
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-9-15(10-20(12-19)26-2)13-23-8-4-6-17(14-23)21(24)16-5-3-7-18(22)11-16/h3,5,7,9-12,17H,4,6,8,13-14H2,1-2H3
• InChIKey: BEASWBBMTGTMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• 别名: (3-chlorophenyl)[1-(3,5-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.344658
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0678165
• LogD (pH = 7.4): 3.753329
• Log P: 4.186602
• 摩尔折射率: 104.3769 cm^3
• 极化性: 40.557575 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: -3.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4