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

• ChemBase编号: 684660
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-15-4-2-14(3-5-15)12-21-9-1-8-18(24,17(21)23)13-20-10-6-16(22)7-11-20/h2-5,16,22,24H,1,6-13H2
• InChIKey: QQNDXKIIMRJZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6725512
• LogD (pH = 7.4): -1.0524758
• Log P: 0.4974066
• 摩尔折射率: 89.7849 cm^3
• 极化性: 34.634377 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.98
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4