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

• ChemBase编号: 396095
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CN1CC(CN2CCOCC2)CCC1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H25N5O2/c1-2-6-19-16(5-1)18-20-17(25-21-18)14-23-7-3-4-15(13-23)12-22-8-10-24-11-9-22/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: PDVZDAHVNOWRLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4856702
• LogD (pH = 7.4): 0.788682
• Log P: 1.6158624
• 摩尔折射率: 106.6708 cm^3
• 极化性: 37.37574 Å^3
• 极化表面积: 67.52 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: 0.89
• LOG S: -0.1
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5