1-[3-(4-fluorophenoxy)propyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 660485
• 分子式: C21H33FN2O3
• 平均质量: 380.4967232
• 单一同位素质量: 380.24752115
• SMILES: C1(C(CN(CC1)CCCOc1ccc(F)cc1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C21H33FN2O3/c1-20(2)16-23(9-3-13-27-19-6-4-18(22)5-7-19)10-8-21(20,25)17-24-11-14-26-15-12-24/h4-7,25H,3,8-17H2,1-2H3
• InChIKey: VIZOOCVVDHUWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)propyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[3-(4-fluorophenoxy)propyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[3-(4-fluorophenoxy)propyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2199097
• LogD (pH = 7.4): 0.10528185
• Log P: 2.0505283
• 摩尔折射率: 105.0889 cm^3
• 极化性: 41.195915 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.46
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7