1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 525679
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-6-5-14(11-16(15)20)12-22-10-4-7-18(24,17(22)23)13-21-8-2-1-3-9-21/h5-6,11,24H,1-4,7-10,12-13H2
• InChIKey: SFURVHUMRAEWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.448568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1929011
• LogD (pH = 7.4): 0.14757767
• Log P: 2.172415
• 摩尔折射率: 88.419 cm^3
• 极化性: 33.701694 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4