[(3-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 580363
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CC(CN(Cc2cc(OCC)ccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOc1cccc(c1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-9-5-7-22(17-25)18-26(2)19-23-8-6-15-27(20-23)16-14-21-10-12-24(28-3)13-11-21/h5,7,9-13,17,23H,4,6,8,14-16,18-20H2,1-3H3
• InChIKey: AULWIBKLWNFNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(3-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (3-ethoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0636278
• LogD (pH = 7.4): 1.5852351
• Log P: 4.498206
• 摩尔折射率: 121.8136 cm^3
• 极化性: 47.50156 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: -3.47
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7