{1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 749837
• 分子式: C18H28FNO3
• 平均质量: 325.4182232
• 单一同位素质量: 325.20532198
• SMILES: N1(CC(CO)(CCC1)CCOC)CCCOc1ccc(F)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H28FNO3/c1-22-13-9-18(15-21)8-2-10-20(14-18)11-3-12-23-17-6-4-16(19)5-7-17/h4-7,21H,2-3,8-15H2,1H3
• InChIKey: BEVGFJBQGPNJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1640774
• LogD (pH = 7.4): 0.4603477
• Log P: 2.0004659
• 摩尔折射率: 89.6894 cm^3
• 极化性: 34.87682 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9