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

• ChemBase编号: 564299
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: N1(CC(COc2c(cc(CN[C@@H]3CC[C@H](CC3)O)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CN[C@@H]2CC[C@H](CC2)O)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H34N2O5/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)28-15-19(25)14-23-8-10-27-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3/t17-,18-,19?
• InChIKey: PEKBAAFNXDNSOV-GAZRBOARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050723
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4432995
• LogD (pH = 7.4): -1.3922372
• Log P: 0.79861325
• 摩尔折射率: 107.9722 cm^3
• 极化性: 42.838715 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.34
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 8