({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 544072
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: COc1cc(CN(CC2CCCN(C2)CCc2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C24H31ClN2O3/c1-26(15-20-12-22(28-2)24-23(13-20)29-17-30-24)14-19-4-3-10-27(16-19)11-9-18-5-7-21(25)8-6-18/h5-8,12-13,19H,3-4,9-11,14-17H2,1-2H3
• InChIKey: GNFMQELJCHPAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7623215
• LogD (pH = 7.4): 1.8809752
• Log P: 4.526347
• 摩尔折射率: 121.1735 cm^3
• 极化性: 47.422043 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.04
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7