1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 834174
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cc(OC)ccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CCNCc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H36N2O5/c1-30-23-5-3-4-19(14-23)8-11-26-16-20-6-7-24(25(15-20)31-2)32-18-22(29)17-27-12-9-21(28)10-13-27/h3-7,14-15,21-22,26,28-29H,8-13,16-18H2,1-2H3
• InChIKey: OICDOIVMMNXDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methoxyphenyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045743
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.031011
• LogD (pH = 7.4): -1.23439
• Log P: 1.7780844
• 摩尔折射率: 125.7691 cm^3
• 极化性: 49.374657 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.65
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 10