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

• ChemBase编号: 642680
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H27F2N3O2/c21-17-9-8-15(13-18(17)22)23-16-5-3-12-25(14-16)20(27)7-4-11-24-10-2-1-6-19(24)26/h8-9,13,16,23H,1-7,10-12,14H2
• InChIKey: QOAMPDGKUISEPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7513711
• LogD (pH = 7.4): 1.7580833
• Log P: 1.7581697
• 摩尔折射率: 100.837 cm^3
• 极化性: 37.613506 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6