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

• ChemBase编号: 654605
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(CC(COc2c(cc(CN3CCC(CC3)C)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCC(CC1)C
• InChI: InChI=1S/C22H36N2O4/c1-17-5-9-23(10-6-17)14-18-3-4-21(22(13-18)27-2)28-16-20(26)15-24-11-7-19(25)8-12-24/h3-4,13,17,19-20,25-26H,5-12,14-16H2,1-2H3
• InChIKey: UMOUSDCAZMFPBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045731
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.117526
• LogD (pH = 7.4): -0.6072927
• Log P: 1.4430544
• 摩尔折射率: 111.9236 cm^3
• 极化性: 43.97722 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8