6-ethyl-2-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 663632
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H29N3O2/c1-3-17-6-7-21-19(14-17)20(13-16(2)23-21)22(26)25-10-8-24(9-11-25)15-18-5-4-12-27-18/h6-7,13-14,18H,3-5,8-12,15H2,1-2H3
• InChIKey: OUSCSMPVLGFOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-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): 1.2739128
• LogD (pH = 7.4): 2.6393535
• Log P: 2.7839618
• 摩尔折射率: 107.3896 cm^3
• 极化性: 42.494194 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4