2,3,6-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 373244
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H25N3O2/c1-13-8-9-18-17(11-13)21(15(3)16(4)23-18)22(26)25-10-6-5-7-20(25)19-12-14(2)27-24-19/h8-9,11-12,20H,5-7,10H2,1-4H3
• InChIKey: HXGMUBMCHWZBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.007916
• LogD (pH = 7.4): 4.0193324
• Log P: 4.01948
• 摩尔折射率: 106.0944 cm^3
• 极化性: 40.886425 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.24
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2