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

• ChemBase编号: 707841
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)O)OCC)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H36N2O3/c1-4-30-25-17-22(7-10-24(25)28)19-27(18-21-11-14-26(2)15-12-21)16-13-20-5-8-23(29-3)9-6-20/h5-10,17,21,28H,4,11-16,18-19H2,1-3H3
• InChIKey: IKBKPVLHCIZNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5974202
• LogD (pH = 7.4): -0.2181506
• Log P: 3.3067834
• 摩尔折射率: 123.8933 cm^3
• 极化性: 48.079464 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.47
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7