1-{2-[(4-fluoropiperidin-1-yl)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 782986
• 分子式: C21H34FN3O3
• 平均质量: 395.5113632
• 单一同位素质量: 395.25842018
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCC(CC1)F
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCC(CC1)F
• InChI: InChI=1S/C21H34FN3O3/c1-23-9-11-25(12-10-23)15-19(26)16-28-21-13-20(27-2)4-3-17(21)14-24-7-5-18(22)6-8-24/h3-4,13,18-19,26H,5-12,14-16H2,1-2H3
• InChIKey: ICERPRLKQKQKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluoropiperidin-1-yl)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-fluoropiperidin-1-yl)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{2-[(4-fluoropiperidin-1-yl)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.759929
• LogD (pH = 7.4): -0.2691688
• Log P: 1.0438806
• 摩尔折射率: 109.591 cm^3
• 极化性: 42.732555 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 0.77
• LOG S: -1.73
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8