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

• ChemBase编号: 581984
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2c(C)cccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2ccccc2C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H36N2O4/c1-19-5-3-4-6-21(19)9-12-26-16-20-7-8-24(25(15-20)30-2)31-18-23(29)17-27-13-10-22(28)11-14-27/h3-8,15,22-23,26,28-29H,9-14,16-18H2,1-2H3
• InChIKey: CURMYKMEBMAXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045745
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3657756
• LogD (pH = 7.4): -0.60897744
• Log P: 2.449177
• 摩尔折射率: 124.3471 cm^3
• 极化性: 48.623672 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.08
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10