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

• ChemBase编号: 529066
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCC)C)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H36N2O2/c1-4-29-24-13-11-21(12-14-24)18-26(2)19-22-8-7-16-27(20-22)17-15-23-9-5-6-10-25(23)28-3/h5-6,9-14,22H,4,7-8,15-20H2,1-3H3
• InChIKey: GTDXNKFENBFSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethoxyphenyl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(4-ethoxyphenyl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (4-ethoxybenzyl)({1-[2-(2-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): -1.0451525
• LogD (pH = 7.4): 1.6510043
• Log P: 4.498206
• 摩尔折射率: 121.8136 cm^3
• 极化性: 47.503094 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: -3.63
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7