4-[6-(2-butoxy-5-methylphenyl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 484717
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1cnc(c2c(ccc(c2)C)OCCCC)cc1)N1CCOCC1
• Canonical SMILES: CCCCOc1ccc(cc1c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-4-11-26-20-8-5-16(2)14-18(20)19-7-6-17(15-22-19)21(24)23-9-12-25-13-10-23/h5-8,14-15H,3-4,9-13H2,1-2H3
• InChIKey: DXTOAZLIRYTYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-butoxy-5-methylphenyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(2-butoxy-5-methylphenyl)pyridine-3-carbonyl]morpholine
• 别名: 4-{[6-(2-butoxy-5-methylphenyl)pyridin-3-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5475476
• LogD (pH = 7.4): 3.5477872
• Log P: 3.5477903
• 摩尔折射率: 101.9896 cm^3
• 极化性: 40.356117 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6