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

• ChemBase编号: 719987
• 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)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-14-6-10-22(11-7-14)13-19(25)8-3-9-23(18(19)24)12-15-4-2-5-16(20)17(15)21/h2,4-5,14,25H,3,6-13H2,1H3
• InChIKey: MYSMFTLVGFCDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4508505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.934848
• LogD (pH = 7.4): 0.32093802
• Log P: 2.4594343
• 摩尔折射率: 92.9676 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: 3.33
• LOG S: -3.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4