4-[6-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 628034
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(noc1C(C)C)CN1CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: CC(c1onc(n1)CN1CCCC(C1)c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)19-22-17(23-27-19)12-24-5-3-4-15(11-24)16-10-18(21-13-20-16)25-6-8-26-9-7-25/h10,13-15H,3-9,11-12H2,1-2H3
• InChIKey: KXQZHQDUQUGEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-(6-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}pyrimidin-4-yl)morpholine
• 别名: 4-(6-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9807707
• LogD (pH = 7.4): 2.656034
• Log P: 2.6768079
• 摩尔折射率: 105.0842 cm^3
• 极化性: 38.951748 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.61
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5