(1r,4r)-4-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase编号: 614114
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN[C@@H]1CC[C@H](CC1)O)O)CC
• InChI: InChI=1S/C21H36N2O4/c1-4-23(5-2)14-19(25)15-27-20-11-6-16(12-21(20)26-3)13-22-17-7-9-18(24)10-8-17/h6,11-12,17-19,22,24-25H,4-5,7-10,13-15H2,1-3H3/t17-,18-,19?
• InChIKey: RNWPTESOWNBGBD-GAZRBOARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051155
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7603884
• LogD (pH = 7.4): -2.258404
• Log P: 1.7307296
• 摩尔折射率: 108.3949 cm^3
• 极化性: 42.863945 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.44
• LOG S: -1.78
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7