1-[cyclohexyl(methyl)amino]-3-{3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 826238
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(CC(OCC1)(C)C)Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C23H38N2O3/c1-23(2)18-25(12-13-28-23)15-19-8-7-11-22(14-19)27-17-21(26)16-24(3)20-9-5-4-6-10-20/h7-8,11,14,20-21,26H,4-6,9-10,12-13,15-18H2,1-3H3
• InChIKey: DXJJNYPSCPVPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-{3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-{3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7533276
• LogD (pH = 7.4): 0.858623
• Log P: 3.4232028
• 摩尔折射率: 114.1912 cm^3
• 极化性: 45.219444 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8