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

• ChemBase编号: 579774
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-10-6-5-9-23(25)20-26(2)18-22-8-7-16-27(19-22)17-15-21-11-13-24(28-3)14-12-21/h5-6,9-14,22H,4,7-8,15-20H2,1-3H3
• InChIKey: VLVSGKXHLHTPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-ethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (2-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): -0.6817386
• LogD (pH = 7.4): 1.9160954
• Log P: 4.498206
• 摩尔折射率: 121.8136 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: -3.28
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7