1-[2-hydroxy-3-(4-methoxy-2-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 354280
• 分子式: C26H44N2O4
• 平均质量: 448.63856
• 单一同位素质量: 448.3301079
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNC1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: COc1ccc(c(c1)CNC1CC(C)(C)CC(C1)(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C26H44N2O4/c1-25(2)13-20(14-26(3,4)18-25)27-15-19-12-23(31-5)6-7-24(19)32-17-22(30)16-28-10-8-21(29)9-11-28/h6-7,12,20-22,27,29-30H,8-11,13-18H2,1-5H3
• InChIKey: YKUJGBPURCQIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045893
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9692755
• LogD (pH = 7.4): -0.13074878
• Log P: 2.8960242
• 摩尔折射率: 128.9999 cm^3
• 极化性: 51.342625 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.01
• LOG S: -3.21
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8