4-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 425824
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(CN2CCC(N3CCOCC3)CC2)cn1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O/c1-14(2)17-18-11-15(12-19-17)13-20-5-3-16(4-6-20)21-7-9-22-10-8-21/h11-12,14,16H,3-10,13H2,1-2H3
• InChIKey: YEPUUYODHPJBOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8579767
• LogD (pH = 7.4): 0.44120148
• Log P: 1.4139067
• 摩尔折射率: 89.6164 cm^3
• 极化性: 34.686073 Å^3
• 极化表面积: 41.49 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: 0.3
• LOG S: -0.67
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4