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

• ChemBase编号: 704876
• 分子式: C23H39N3O4
• 平均质量: 421.57346
• 单一同位素质量: 421.29405674
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H39N3O4/c1-24-10-12-26(13-11-24)16-21(27)18-30-23-14-22(29-3)5-4-20(23)15-25-8-6-19(7-9-25)17-28-2/h4-5,14,19,21,27H,6-13,15-18H2,1-3H3
• InChIKey: ALZMQQHPVFEAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9476118
• LogD (pH = 7.4): -0.40018046
• Log P: 1.2565161
• 摩尔折射率: 120.8523 cm^3
• 极化性: 47.41713 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.58
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 8