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

• ChemBase编号: 605999
• 分子式: C23H33FN4O3
• 平均质量: 432.5315232
• 单一同位素质量: 432.25366916
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C23H33FN4O3/c1-31-19-5-4-17(20(24)14-19)16-28-13-8-25-23(30)21(28)15-22(29)27-11-6-18(7-12-27)26-9-2-3-10-26/h4-5,14,18,21H,2-3,6-13,15-16H2,1H3,(H,25,30)
• InChIKey: QJQIMCKHFCVEJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0460196
• LogD (pH = 7.4): -1.7105094
• Log P: 0.6228305
• 摩尔折射率: 117.2518 cm^3
• 极化性: 45.27869 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -0.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5