1-{2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 707773
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCC(CC1)C
• InChI: InChI=1S/C22H36N2O3/c1-18-8-12-24(13-9-18)15-19-6-7-21(26-2)22(14-19)27-17-20(25)16-23-10-4-3-5-11-23/h6-7,14,18,20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: PIKJILFXYHDWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9912293
• LogD (pH = 7.4): 0.44842532
• Log P: 2.975361
• 摩尔折射率: 110.3413 cm^3
• 极化性: 43.36078 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8