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

• ChemBase编号: 526857
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C23H38N2O4/c1-27-17-19-8-12-25(13-9-19)15-20-6-7-22(28-2)23(14-20)29-18-21(26)16-24-10-4-3-5-11-24/h6-7,14,19,21,26H,3-5,8-13,15-18H2,1-2H3
• InChIKey: NXJGUIAOAOIOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5697649
• LogD (pH = 7.4): -0.102340385
• Log P: 2.2597625
• 摩尔折射率: 116.9442 cm^3
• 极化性: 45.89128 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.42
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8