1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 770603
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O2/c1-15-6-7-20-19(12-15)16(2)21(27-20)22(26)25-10-8-24(9-11-25)14-17-4-3-5-18(23)13-17/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: OAYVLBSJJDFLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Log P: 4.0915003
• 摩尔折射率: 104.6099 cm^3
• 极化性: 40.318275 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5347197
• LogD (pH = 7.4): 4.0774803

Provided by Chembridge

• Log P: 4.76
• LOG S: -4.57
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0