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

• ChemBase编号: 389005
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCc1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CNCc1cccc(c1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O4/c1-18-4-3-5-19(12-18)14-25-15-20-13-23(29-2)6-7-24(20)30-17-22(28)16-26-10-8-21(27)9-11-26/h3-7,12-13,21-22,25,27-28H,8-11,14-17H2,1-2H3
• InChIKey: TUWXQLURWZPCDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.265066
• LogD (pH = 7.4): 0.2066431
• Log P: 2.1605158
• 摩尔折射率: 119.5921 cm^3
• 极化性: 46.853523 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.66
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9