2-ethoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 406490
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(CN(Cc2cc(c(cc2)O)OCC)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOc1cc(ccc1O)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-4-30-25-16-21(9-12-24(25)28)17-26(2)18-22-6-5-14-27(19-22)15-13-20-7-10-23(29-3)11-8-20/h7-12,16,22,28H,4-6,13-15,17-19H2,1-3H3
• InChIKey: VSRGWTIECIMDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 2-ethoxy-4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 10.311424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3009406
• LogD (pH = 7.4): 1.3657677
• Log P: 3.5694788
• 摩尔折射率: 123.7945 cm^3
• 极化性: 48.079468 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: -3.79
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7