[(3-ethoxy-4-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 848016
• 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)OCC)CCc2ccccc2)CCC1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-17-22(12-13-24(25)28-3)19-27(16-14-21-9-6-5-7-10-21)20-23-11-8-15-26(2)18-23/h5-7,9-10,12-13,17,23H,4,8,11,14-16,18-20H2,1-3H3
• InChIKey: OWUJQCUXOOMYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: (3-ethoxy-4-methoxybenzyl)[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0581982
• LogD (pH = 7.4): 1.422251
• Log P: 4.498206
• 摩尔折射率: 121.8136 cm^3
• 极化性: 47.503975 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.24
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7