4-(2-fluoro-4-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 487063
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C20H21FN2O3/c1-14-6-7-17(18(21)10-14)20(25)23-9-8-22(19(24)13-23)12-15-4-3-5-16(11-15)26-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: AQHNAMKVYSSDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-fluoro-4-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(2-fluoro-4-methylbenzoyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4410312
• LogD (pH = 7.4): 2.4410312
• Log P: 2.4410312
• 摩尔折射率: 96.9944 cm^3
• 极化性: 36.409588 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4