2,3,6-trimethyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 775747
• 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(c2C)C)ccc(c3)C)CC(C1)N1CCCCC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H27N3O/c1-14-7-8-19-18(11-14)20(15(2)16(3)22-19)21(25)24-12-17(13-24)23-9-5-4-6-10-23/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3
• InChIKey: NQDNLNZZABZXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[3-(piperidin-1-yl)azetidine-1-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-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): 1.1396992
• LogD (pH = 7.4): 2.858448
• Log P: 3.3443587
• 摩尔折射率: 101.3873 cm^3
• 极化性: 39.901817 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: 2.76
• LOG S: -4.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2