1-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 418998
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CN1CCCCC1=O
• InChI: InChI=1S/C18H23F2N3O2/c19-15-7-6-13(10-16(15)20)21-14-4-3-9-22(11-14)18(25)12-23-8-2-1-5-17(23)24/h6-7,10,14,21H,1-5,8-9,11-12H2
• InChIKey: XUMHRWTYNPMWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.463617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2246058
• LogD (pH = 7.4): 1.2323954
• Log P: 1.2324957
• 摩尔折射率: 91.3826 cm^3
• 极化性: 33.961117 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4