4-[(4-fluorophenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 419799
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-16-6-9-22(10-7-16)18(24)12-17-19(25)21-8-11-23(17)13-14-2-4-15(20)5-3-14/h2-5,16-17H,6-13H2,1H3,(H,21,25)
• InChIKey: SETVOQXJCFCMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(4-fluorobenzyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.426327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20944847
• LogD (pH = 7.4): 0.29666725
• Log P: 0.3090843
• 摩尔折射率: 96.272 cm^3
• 极化性: 37.148514 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4