3-(azepan-1-ylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 683924
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-8-5-7-15(17(16)21)13-23-12-6-9-19(25,18(23)24)14-22-10-3-1-2-4-11-22/h5,7-8,25H,1-4,6,9-14H2
• InChIKey: RZCCGPLSFVOOHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82719904
• LogD (pH = 7.4): 0.19994573
• Log P: 2.6169837
• 摩尔折射率: 93.02 cm^3
• 极化性: 35.531094 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: 3.51
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4