2-(4-fluorophenoxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 384321
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)COc2ccc(F)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25FN2O3/c19-15-4-6-16(7-5-15)24-12-17(22)21-11-3-8-18(23,14-21)13-20-9-1-2-10-20/h4-7,23H,1-3,8-14H2
• InChIKey: OJTFZBPVUUEGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4-fluorophenoxy)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1342387
• LogD (pH = 7.4): -0.7238846
• Log P: 1.2003425
• 摩尔折射率: 89.391 cm^3
• 极化性: 34.692356 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5