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

• ChemBase编号: 688319
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)CC(OCC1)(C)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN1CCOC(C1)(C)C
• InChI: InChI=1S/C23H38N2O3/c1-23(2)18-25(13-14-28-23)15-19-9-7-8-12-22(19)27-17-21(26)16-24(3)20-10-5-4-6-11-20/h7-9,12,20-21,26H,4-6,10-11,13-18H2,1-3H3
• InChIKey: RSBUCAVPTOYTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5280591
• LogD (pH = 7.4): 0.9401468
• Log P: 3.4232028
• 摩尔折射率: 114.1912 cm^3
• 极化性: 45.219658 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