6-ethyl-2-methyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 707678
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)CC(C1)N1CCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H27N3O/c1-3-16-7-8-20-18(12-16)19(11-15(2)22-20)21(25)24-13-17(14-24)23-9-5-4-6-10-23/h7-8,11-12,17H,3-6,9-10,13-14H2,1-2H3
• InChIKey: URIMPCRAXGHVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[3-(1-piperidinyl)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0865408
• LogD (pH = 7.4): 2.796818
• Log P: 3.275506
• 摩尔折射率: 100.9471 cm^3
• 极化性: 39.981365 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3