2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 719816
• 分子式: C24H34F2N4O2
• 平均质量: 448.5491664
• 单一同位素质量: 448.26498279
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCCCC2)CCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C24H34F2N4O2/c25-19-8-6-7-18(22(19)26)16-29-14-11-27-23(32)20(29)15-21(31)28-17-24(9-2-3-10-24)30-12-4-1-5-13-30/h6-8,20H,1-5,9-17H2,(H,27,32)(H,28,31)
• InChIKey: KIACVOJRTQHUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.973261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0760828
• LogD (pH = 7.4): 0.38149485
• Log P: 2.4144053
• 摩尔折射率: 119.5801 cm^3
• 极化性: 46.11652 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.3
• LOG S: -2.24
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7