7-fluoro-2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 689756
• 分子式: C25H26FN3O
• 平均质量: 403.4918432
• 单一同位素质量: 403.20599069
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C25H26FN3O/c1-17-14-23(22-9-7-20(26)16-24(22)27-17)25(30)29-12-10-28(11-13-29)21-8-6-18-4-2-3-5-19(18)15-21/h2-5,7,9,14,16,21H,6,8,10-13,15H2,1H3
• InChIKey: RQAROHPRKHFYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8748381
• LogD (pH = 7.4): 3.5952032
• Log P: 4.1074433
• 摩尔折射率: 116.6575 cm^3
• 极化性: 45.438366 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2