1-(2,6-difluoro-3-methylbenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 315981
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)F)C
• InChI: InChI=1S/C22H24F2N2O/c1-15-6-9-19(23)20(21(15)24)22(27)26-12-10-25(11-13-26)18-8-7-16-4-2-3-5-17(16)14-18/h2-6,9,18H,7-8,10-14H2,1H3
• InChIKey: VRCUCXHOLSTRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5800867
• LogD (pH = 7.4): 4.173772
• Log P: 4.4745417
• 摩尔折射率: 103.4023 cm^3
• 极化性: 38.492096 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2