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

• ChemBase编号: 479343
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C24H34N2O3/c1-25(18-21-6-9-23(27)24(16-21)29-3)17-20-11-14-26(15-12-20)13-10-19-4-7-22(28-2)8-5-19/h4-9,16,20,27H,10-15,17-18H2,1-3H3
• InChIKey: RBCRJFGVRMSITR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.260395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6872773
• LogD (pH = 7.4): 0.18623687
• Log P: 3.2234037
• 摩尔折射率: 119.1447 cm^3
• 极化性: 46.23504 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: 3.85
• LOG S: -2.98
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7