4-{2-methoxy-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 780280
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C2CN(C(=O)c3cc(N4CCOCC4)c(cc3)OC)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H28N4O3/c1-23-9-7-22-20(23)17-4-3-8-25(15-17)21(26)16-5-6-19(27-2)18(14-16)24-10-12-28-13-11-24/h5-7,9,14,17H,3-4,8,10-13,15H2,1-2H3
• InChIKey: BCIDKSDSAAEGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{2-methoxy-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine
• 别名: 4-(2-methoxy-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97460854
• LogD (pH = 7.4): 1.6262063
• Log P: 1.6569908
• 摩尔折射率: 108.8305 cm^3
• 极化性: 40.811394 Å^3
• 极化表面积: 59.83 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: 0.49
• LOG S: -2.42
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4