1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 832281
• 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(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1cccc(c1F)F)CC
• InChI: InChI=1S/C23H32F2N4O3/c1-3-27(4-2)23(32)16-8-11-28(12-9-16)20(30)14-19-22(31)26-10-13-29(19)15-17-6-5-7-18(24)21(17)25/h5-7,16,19H,3-4,8-15H2,1-2H3,(H,26,31)
• InChIKey: NOIDPKQZJYHSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-{[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.772085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7849473
• LogD (pH = 7.4): 0.9157762
• Log P: 0.9177362
• 摩尔折射率: 117.5076 cm^3
• 极化性: 44.74691 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5