1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 772986
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCC2CCCC2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCCC2CCCC2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H38N2O4/c1-27-23-15-20(16-24-10-4-7-19-5-2-3-6-19)8-9-22(23)29-18-21(26)17-25-11-13-28-14-12-25/h8-9,15,19,21,24,26H,2-7,10-14,16-18H2,1H3
• InChIKey: MZIBCCLAUASFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(3-cyclopentylpropyl)amino]methyl}-2-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3885895
• LogD (pH = 7.4): 0.5688688
• Log P: 2.8669593
• 摩尔折射率: 115.7115 cm^3
• 极化性: 45.891315 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 3.58
• LOG S: -2.6
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11