(1r,4r)-4-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]cyclohexan-1-ol

• ChemBase编号: 496555
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(CC(COc2cc(CN[C@@H]3CC[C@H](CC3)O)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H32N2O4/c23-18-6-4-17(5-7-18)21-13-16-2-1-3-20(12-16)26-15-19(24)14-22-8-10-25-11-9-22/h1-3,12,17-19,21,23-24H,4-11,13-15H2/t17-,18-,19?
• InChIKey: SUDFYMCWZLLYIM-GAZRBOARSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]cyclohexan-1-ol
• 别名: trans-4-({3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.050896
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3829916
• LogD (pH = 7.4): -1.3170984
• Log P: 0.9562845
• 摩尔折射率: 101.509 cm^3
• 极化性: 40.310913 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.34
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8