4-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine

• ChemBase编号: 426408
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(N2CCOCC2)nccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-22-7-4-14(5-8-22)13-16-20-18(25-21-16)15-3-2-6-19-17(15)23-9-11-24-12-10-23/h2-3,6,14H,4-5,7-13H2,1H3
• InChIKey: ZZYLQKINPNMWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine
• IUPAC传统名: 4-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine
• 别名: 4-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0216192
• LogD (pH = 7.4): 0.8090332
• Log P: 2.2750938
• 摩尔折射率: 108.3612 cm^3
• 极化性: 36.90785 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.79
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4