[(3,4-dimethoxyphenyl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 629482
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)OC)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H36N2O2/c1-20-8-5-6-10-23(20)13-15-27-14-7-9-22(19-27)18-26(2)17-21-11-12-24(28-3)25(16-21)29-4/h5-6,8,10-12,16,22H,7,9,13-15,17-19H2,1-4H3
• InChIKey: RDXPVGPRONDETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: (3,4-dimethoxybenzyl)methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.913899
• LogD (pH = 7.4): 1.6308132
• Log P: 4.6548195
• 摩尔折射率: 122.1062 cm^3
• 极化性: 47.424263 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.23
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7