1-(4-fluorobenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 605655
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23FN2O/c22-19-8-5-17(6-9-19)21(25)24-13-11-23(12-14-24)20-10-7-16-3-1-2-4-18(16)15-20/h1-6,8-9,20H,7,10-15H2
• InChIKey: YOXZUJKOHWZFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(4-fluorobenzoyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(4-fluorobenzoyl)-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): 1.6963326
• LogD (pH = 7.4): 3.3829536
• Log P: 3.8184183
• 摩尔折射率: 98.1447 cm^3
• 极化性: 37.04766 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: 3.14
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2