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

• ChemBase编号: 618350
• 分子式: C25H43N3O3
• 平均质量: 433.62722
• 单一同位素质量: 433.33044225
• SMILES: N1(CCN(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H43N3O3/c1-20(2)28-14-12-27(13-15-28)17-21-10-11-24(25(16-21)30-4)31-19-23(29)18-26(3)22-8-6-5-7-9-22/h10-11,16,20,22-23,29H,5-9,12-15,17-19H2,1-4H3
• InChIKey: DAWBVHNUWNOIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{4-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-{4-[(4-isopropyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0409162
• LogD (pH = 7.4): -0.2338505
• Log P: 3.4073827
• 摩尔折射率: 127.7404 cm^3
• 极化性: 50.416893 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -1.75
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8