3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 315731
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C24H29FN4O2/c25-21-6-2-1-5-20(21)14-18-7-11-28(12-8-18)23(30)15-22-24(31)27-10-13-29(22)17-19-4-3-9-26-16-19/h1-6,9,16,18,22H,7-8,10-15,17H2,(H,27,31)
• InChIKey: RNJICGXTSFCRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-(2-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.962608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2830498
• LogD (pH = 7.4): 1.8316926
• Log P: 1.8459836
• 摩尔折射率: 117.0262 cm^3
• 极化性: 45.036243 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.33
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6