{5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-ethoxyphenyl}methanol

• ChemBase编号: 553638
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H38N2O4/c1-5-32-24-10-9-21(15-22(24)19-29)17-28-13-6-7-23(18-28)27(2)14-12-20-8-11-25(30-3)26(16-20)31-4/h8-11,15-16,23,29H,5-7,12-14,17-19H2,1-4H3
• InChIKey: XYUFAQHWQPANRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-ethoxyphenyl}methanol
• IUPAC传统名: {5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-ethoxyphenyl}methanol
• 别名: [5-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-2-ethoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04934387
• LogD (pH = 7.4): 1.3398726
• Log P: 3.5284305
• 摩尔折射率: 130.1527 cm^3
• 极化性: 50.594604 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.09
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7