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

• ChemBase编号: 652790
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-16-18-6-3-15(19-16)13-20-7-4-14(5-8-20)17(22)21-9-11-23-12-10-21/h3,6,14H,2,4-5,7-13H2,1H3
• InChIKey: INFUDIRTJWQCLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85167927
• LogD (pH = 7.4): 0.56843114
• Log P: 0.7394548
• 摩尔折射率: 89.0661 cm^3
• 极化性: 34.377728 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4