4-{1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 494448
• 分子式: C21H29FN4O3
• 平均质量: 404.4783632
• 单一同位素质量: 404.22236903
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN(C)C)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O3/c1-23(2)9-10-25-14-17(5-8-19(25)27)21(29)26-12-11-24(20(28)15-26)13-16-3-6-18(22)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3
• InChIKey: RDJXJCYNGOUXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl}-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-({1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinyl}carbonyl)-1-(4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9142914
• LogD (pH = 7.4): -1.1589774
• Log P: -0.05961562
• 摩尔折射率: 108.0364 cm^3
• 极化性: 41.355015 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 2.32
• LOG S: 0.74
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5