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

• ChemBase编号: 499586
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCCC(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H36N2O4/c1-16(2)6-9-22-13-17-12-20(26-3)4-5-21(17)27-15-19(25)14-23-10-7-18(24)8-11-23/h4-5,12,16,18-19,22,24-25H,6-11,13-15H2,1-3H3
• InChIKey: UGVCIUZVKJWCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2685685
• LogD (pH = 7.4): -1.1821299
• Log P: 1.5335394
• 摩尔折射率: 108.3605 cm^3
• 极化性: 42.861725 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -1.96
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9