3-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 643472
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: N(CC(COc1c(cc(cc1)CNCC(CO)(C)C)OC)O)(C1CCCCC1)C
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O)(C)C
• InChI: InChI=1S/C23H40N2O4/c1-23(2,17-26)16-24-13-18-10-11-21(22(12-18)28-4)29-15-20(27)14-25(3)19-8-6-5-7-9-19/h10-12,19-20,24,26-27H,5-9,13-17H2,1-4H3
• InChIKey: CHGHRFINSZUERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)amino]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.038881
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.81549
• LogD (pH = 7.4): -1.4446925
• Log P: 2.7453651
• 摩尔折射率: 117.1452 cm^3
• 极化性: 46.54756 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.01
• LOG S: -2.43
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11