1-(2-{[(3-cyclopentylpropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 520485
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCCC2CCCC2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCCC1CCCC1
• InChI: InChI=1S/C23H38N2O4/c1-27-22-10-4-9-20(16-24-11-5-8-19-6-2-3-7-19)23(22)29-18-21(26)17-25-12-14-28-15-13-25/h4,9-10,19,21,24,26H,2-3,5-8,11-18H2,1H3
• InChIKey: LWYIFWBPDJLXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(3-cyclopentylpropyl)amino]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2861415
• LogD (pH = 7.4): 1.0290627
• Log P: 2.8669593
• 摩尔折射率: 115.7115 cm^3
• 极化性: 45.891552 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: -1.88
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11