3-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 536238
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-2-21-10-12-22(13-11-21)15-19(25)8-3-9-23(18(19)24)14-16-4-6-17(20)7-5-16/h4-7,25H,2-3,8-15H2,1H3
• InChIKey: PKAKHJFPOLYMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-ethyl-1-piperazinyl)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5883621
• LogD (pH = 7.4): 0.13874204
• Log P: 1.3832746
• 摩尔折射率: 96.8593 cm^3
• 极化性: 37.352398 Å^3
• 极化表面积: 47.02 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: 1.29
• LOG S: -1.46
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4