2,8-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 388925
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)CC2CCCO2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O2/c1-15-5-3-7-18-19(13-16(2)22-20(15)18)21(25)24-10-8-23(9-11-24)14-17-6-4-12-26-17/h3,5,7,13,17H,4,6,8-12,14H2,1-2H3
• InChIKey: ZHKFQKOEGUBUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.827545
• LogD (pH = 7.4): 2.1940038
• Log P: 2.3393931
• 摩尔折射率: 102.7886 cm^3
• 极化性: 40.65183 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3