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

• ChemBase编号: 726345
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CN1CCOCCC1
• InChI: InChI=1S/C18H24F2N2O3/c19-15-5-1-4-14(16(15)20)12-22-8-2-6-18(24,17(22)23)13-21-7-3-10-25-11-9-21/h1,4-5,24H,2-3,6-13H2
• InChIKey: GIBOPKRPBYJXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.819548
• LogD (pH = 7.4): -0.097980805
• Log P: 1.1635083
• 摩尔折射率: 90.2169 cm^3
• 极化性: 34.44058 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.7
• LOG S: -1.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4