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

• ChemBase编号: 355021
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25FN2O/c1-16-6-9-20(21(23)14-16)22(26)25-12-10-24(11-13-25)19-8-7-17-4-2-3-5-18(17)15-19/h2-6,9,14,19H,7-8,10-13,15H2,1H3
• InChIKey: FWZYAEKHBMJJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(2-fluoro-4-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): 2.30584
• LogD (pH = 7.4): 3.9573066
• Log P: 4.3318396
• 摩尔折射率: 103.1859 cm^3
• 极化性: 38.814335 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: 3.01
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2