1-[3-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 733851
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(C)(C)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CC(C)(C)C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H38N2O4/c1-22(2,3)16-23(4)13-17-12-20(27-5)6-7-21(17)28-15-19(26)14-24-10-8-18(25)9-11-24/h6-7,12,18-19,25-26H,8-11,13-16H2,1-5H3
• InChIKey: NHMZZGVQQAKNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• 别名: 1-[3-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6910112
• LogD (pH = 7.4): -0.18027818
• Log P: 1.9279733
• 摩尔折射率: 113.3753 cm^3
• 极化性: 44.70331 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 2.73
• LOG S: -3.4
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10