1-[cyclohexyl(methyl)amino]-3-(2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 684560
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C1(CC1)(NCc1c(OCC(CN(C2CCCCC2)C)O)cccc1)c1ccccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-28(23-13-6-3-7-14-23)19-24(29)20-30-25-15-9-8-10-21(25)18-27-26(16-17-26)22-11-4-2-5-12-22/h2,4-5,8-12,15,23-24,27,29H,3,6-7,13-14,16-20H2,1H3
• InChIKey: RRZXLYPNCCUACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4116212
• LogD (pH = 7.4): 1.405406
• Log P: 4.6753097
• 摩尔折射率: 122.4784 cm^3
• 极化性: 48.628345 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -4.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10