1-[(3-fluorophenyl)methyl]-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-2-one

• ChemBase编号: 369847
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)C2Cc3c(OC2)ccc(c3)OC)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-28-19-5-6-20-16(11-19)10-17(14-29-20)22(27)25-8-7-24(21(26)13-25)12-15-3-2-4-18(23)9-15/h2-6,9,11,17H,7-8,10,12-14H2,1H3
• InChIKey: LCANZABEPJUSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.4165
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9754648
• LogD (pH = 7.4): 1.9754649
• Log P: 1.9754649
• 摩尔折射率: 105.1567 cm^3
• 极化性: 40.34824 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.28
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3