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

• ChemBase编号: 723397
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(nc(c1)C1CCN(Cc2nc(on2)C)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-19-16(11-18(20-13)24-7-9-25-10-8-24)15-3-5-23(6-4-15)12-17-21-14(2)26-22-17/h11,15H,3-10,12H2,1-2H3
• InChIKey: XQPMFVRAKSJNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-6-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(2-methyl-6-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• 别名: 4-(2-methyl-6-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-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): 0.8129862
• LogD (pH = 7.4): 1.9117988
• Log P: 1.9454337
• 摩尔折射率: 100.6612 cm^3
• 极化性: 37.04429 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: -0.22
• LOG S: -1.93
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4