1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 676426
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC(C)C)O
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN2O2/c1-12(2)18-11-16(21)8-3-9-19(15(16)20)10-13-4-6-14(17)7-5-13/h4-7,12,18,21H,3,8-11H2,1-2H3
• InChIKey: PZLMEMMAJILFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(isopropylamino)methyl]piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-[(isopropylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.456282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5841632
• LogD (pH = 7.4): -0.40050814
• Log P: 1.569682
• 摩尔折射率: 79.9333 cm^3
• 极化性: 31.0347 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4