N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 683902
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H32N2O4/c1-26-16-18-12-17(7-9-21(18)27-2)14-25-11-5-6-20(15-25)24-19-8-10-22(28-3)23(13-19)29-4/h7-10,12-13,20,24H,5-6,11,14-16H2,1-4H3
• InChIKey: UFIZDZNDIBTEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3181245
• LogD (pH = 7.4): 2.0887535
• Log P: 3.0574691
• 摩尔折射率: 117.0514 cm^3
• 极化性: 44.828915 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.71
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5