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

• ChemBase编号: 848945
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CC(N(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C17H25FN2O2/c1-13(2)19(3)12-17(22)9-4-10-20(16(17)21)11-14-5-7-15(18)8-6-14/h5-8,13,22H,4,9-12H2,1-3H3
• InChIKey: HXNBZUUZJLKIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4271063
• LogD (pH = 7.4): -0.12625577
• Log P: 1.95273
• 摩尔折射率: 85.228 cm^3
• 极化性: 32.871147 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.66
• LOG S: -1.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4