[2-ethoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]methanol

• ChemBase编号: 699013
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(c(ccc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H38N2O3/c1-4-31-26-10-7-23(17-24(26)20-29)19-28(18-22-11-14-27(2)15-12-22)16-13-21-5-8-25(30-3)9-6-21/h5-10,17,22,29H,4,11-16,18-20H2,1-3H3
• InChIKey: RXCBNSGNILZCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]methanol
• 别名: [2-ethoxy-5-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0737681
• LogD (pH = 7.4): -0.82686895
• Log P: 3.6892993
• 摩尔折射率: 128.7283 cm^3
• 极化性: 49.93225 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8