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

• ChemBase编号: 590126
• 分子式: C23H39N3O4
• 平均质量: 421.57346
• 单一同位素质量: 421.29405674
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C23H39N3O4/c1-28-15-14-24-10-12-26(13-11-24)17-20-6-7-22(29-2)23(16-20)30-19-21(27)18-25-8-4-3-5-9-25/h6-7,16,21,27H,3-5,8-15,17-19H2,1-2H3
• InChIKey: IPZZZGWZCCWGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8920949
• LogD (pH = 7.4): -0.42111343
• Log P: 1.6381198
• 摩尔折射率: 120.7443 cm^3
• 极化性: 47.41844 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -0.56
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9