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

• ChemBase编号: 390957
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)OC)OCC)CCc2ccccc2)CC1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-18-23(10-11-24(25)28-3)20-27(17-14-21-8-6-5-7-9-21)19-22-12-15-26(2)16-13-22/h5-11,18,22H,4,12-17,19-20H2,1-3H3
• InChIKey: KIIFGEFMMLRAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: (3-ethoxy-4-methoxybenzyl)[(1-methyl-4-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): -2.299042
• LogD (pH = 7.4): 0.030736044
• Log P: 4.4566493
• 摩尔折射率: 121.9124 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: -3.41
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7