4-[(2,3-difluorophenyl)methyl]-3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 637645
• 分子式: C23H26F2N4O3
• 平均质量: 444.4743464
• 单一同位素质量: 444.19729715
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccn1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C23H26F2N4O3/c24-17-5-3-4-16(21(17)25)15-29-13-10-27-22(31)18(29)14-20(30)28-11-7-23(32,8-12-28)19-6-1-2-9-26-19/h1-6,9,18,32H,7-8,10-15H2,(H,27,31)
• InChIKey: VZZJRWVAJOVQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-{2-[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.591494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45156285
• LogD (pH = 7.4): 0.6225778
• Log P: 0.62507945
• 摩尔折射率: 113.7105 cm^3
• 极化性: 43.637447 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.81
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5