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

• ChemBase编号: 794439
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(c(cc(cc1)OC)O)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1O)OC)C
• InChI: InChI=1S/C24H34N2O3/c1-25(18-21-8-11-23(29-3)15-24(21)27)16-20-5-4-13-26(17-20)14-12-19-6-9-22(28-2)10-7-19/h6-11,15,20,27H,4-5,12-14,16-18H2,1-3H3
• InChIKey: BRSWGPNEVYKSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 5-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.4988837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7862836
• LogD (pH = 7.4): 1.228594
• Log P: 2.453808
• 摩尔折射率: 119.0459 cm^3
• 极化性: 46.233738 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -2.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7