4-(4-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 789286
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O3/c1-28-21-13-12-19(15-22(21)29-2)25-20-6-4-14-26(16-20)23(27)7-3-5-17-8-10-18(24)11-9-17/h8-13,15,20,25H,3-7,14,16H2,1-2H3
• InChIKey: ICUWDFBKMNUWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.998632
• LogD (pH = 7.4): 4.166679
• Log P: 4.1693068
• 摩尔折射率: 117.4084 cm^3
• 极化性: 45.015923 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.63
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6