[(2-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 512853
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-8-6-5-7-23(25)20-26(2)19-22-14-17-27(18-15-22)16-13-21-9-11-24(28-3)12-10-21/h5-12,22H,4,13-20H2,1-3H3
• InChIKey: CTJUCPGPYJZYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2-ethoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.835724
• LogD (pH = 7.4): 1.2188166
• Log P: 4.4566493
• 摩尔折射率: 121.9124 cm^3
• 极化性: 47.501778 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: 4.95
• LOG S: -3.15
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7