2,6-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 613888
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H27N3O2/c1-15-5-6-20-18(12-15)19(13-16(2)22-20)21(25)24-9-7-23(8-10-24)14-17-4-3-11-26-17/h5-6,12-13,17H,3-4,7-11,14H2,1-2H3
• InChIKey: QCUVDVNASCXMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-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): 0.8284088
• LogD (pH = 7.4): 2.1945422
• Log P: 2.3393931
• 摩尔折射率: 102.7886 cm^3
• 极化性: 40.65035 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