3-(azepan-1-ylmethyl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 752396
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-7-6-15(12-17(16)21)13-23-11-5-8-19(25,18(23)24)14-22-9-3-1-2-4-10-22/h6-7,12,25H,1-5,8-11,13-14H2
• InChIKey: MESUDDDTXQRCRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.462772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83360934
• LogD (pH = 7.4): 0.15001726
• Log P: 2.6169837
• 摩尔折射率: 93.02 cm^3
• 极化性: 35.531235 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: -3.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4