4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 355481
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-23-13-16-18-10-14(11-19-16)12-20-4-2-15(3-5-20)17(22)21-6-8-24-9-7-21/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: KJXVMGGFFADVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3818383
• LogD (pH = 7.4): -0.70574015
• Log P: -0.29819545
• 摩尔折射率: 91.4148 cm^3
• 极化性: 35.162033 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.33
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5