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

• ChemBase编号: 842467
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)OC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-9-8-15(11-20(19)26-2)13-23-10-4-6-17(14-23)21(24)16-5-3-7-18(22)12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: HYXZSTRIWYKBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• 别名: (3-chlorophenyl)[1-(3,4-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): 2.054049
• LogD (pH = 7.4): 3.7441397
• Log P: 4.186602
• 摩尔折射率: 104.3769 cm^3
• 极化性: 40.559055 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: -3.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4