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

• ChemBase编号: 381751
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(c[nH]c1C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-12-16-10-14(17-12)11-18-4-2-13(3-5-18)15(20)19-6-8-21-9-7-19/h10,13H,2-9,11H2,1H3,(H,16,17)
• InChIKey: KPVQRRLJFAFXED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4210353
• LogD (pH = 7.4): -0.9003442
• Log P: -0.5042711
• 摩尔折射率: 80.546 cm^3
• 极化性: 31.147352 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.88
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3