4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 739865
• 分子式: C24H34F2N4O2
• 平均质量: 448.5491664
• 单一同位素质量: 448.26498279
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)CCN1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H34F2N4O2/c25-20-5-3-4-19(23(20)26)17-30-15-9-27-24(32)21(30)16-22(31)29-13-7-18(8-14-29)6-12-28-10-1-2-11-28/h3-5,18,21H,1-2,6-17H2,(H,27,32)
• InChIKey: ABNXGXSSYVLBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-(2-oxo-2-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.884954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8551016
• LogD (pH = 7.4): -0.9461011
• Log P: 1.7504194
• 摩尔折射率: 120.501 cm^3
• 极化性: 46.11652 Å^3
• 极化表面积: 55.89 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: 3.02
• LOG S: -1.94
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7