[(5-chloro-2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 650851
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(Cl)cc(c1OC)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C25H35ClN2O3/c1-27-12-9-20(10-13-27)17-28(14-11-19-5-7-23(29-2)8-6-19)18-21-15-22(26)16-24(30-3)25(21)31-4/h5-8,15-16,20H,9-14,17-18H2,1-4H3
• InChIKey: NYWIJVMZMJPWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0513513
• LogD (pH = 7.4): 0.8862527
• Log P: 4.5462146
• 摩尔折射率: 128.4318 cm^3
• 极化性: 49.995735 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -2.45
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7