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

• ChemBase编号: 656262
• 分子式: C23H32F2N4O3
• 平均质量: 450.5219864
• 单一同位素质量: 450.24424734
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C23H32F2N4O3/c24-19-3-1-2-16(22(19)25)15-29-13-8-26-23(32)20(29)14-21(31)28-9-4-17(5-10-28)27-11-6-18(30)7-12-27/h1-3,17-18,20,30H,4-15H2,(H,26,32)
• InChIKey: WKLVEIRGBDNSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.79732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5313413
• LogD (pH = 7.4): -1.8405578
• Log P: -0.16453415
• 摩尔折射率: 117.1883 cm^3
• 极化性: 44.945755 Å^3
• 极化表面积: 76.12 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: 0.09
• LOG S: -1.31
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5