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

• ChemBase编号: 842944
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O2/c17-13-5-2-11(8-14(13)18)9-20-7-1-6-16(22,15(20)21)10-19-12-3-4-12/h2,5,8,12,19,22H,1,3-4,6-7,9-10H2
• InChIKey: SJRHUBGOTUIKLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6410463
• LogD (pH = 7.4): -0.18156609
• Log P: 1.4045656
• 摩尔折射率: 78.1935 cm^3
• 极化性: 30.04773 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5