N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 516283
• 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)NCC1CCN(CC1)C1CCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34F2N4O2/c25-20-7-3-4-18(23(20)26)16-30-13-10-27-24(32)21(30)14-22(31)28-15-17-8-11-29(12-9-17)19-5-1-2-6-19/h3-4,7,17,19,21H,1-2,5-6,8-16H2,(H,27,32)(H,28,31)
• InChIKey: XZIKAAVMTFESSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.926048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4818902
• LogD (pH = 7.4): -0.5231234
• Log P: 2.1090329
• 摩尔折射率: 119.7985 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: 3.0
• LOG S: -2.53
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7