3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 391791
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H23FN2O3/c1-14-19(20-17(25)6-3-7-18(20)27-14)21(26)24-10-8-23(9-11-24)13-15-4-2-5-16(22)12-15/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: AOTBPHMBNAWKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103291
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2088308
• LogD (pH = 7.4): 2.3943508
• Log P: 2.3973122
• 摩尔折射率: 101.7722 cm^3
• 极化性: 37.780594 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3