2-{[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 477398
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(occ1CN1CCC(CC1)OCc1ncccc1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O2/c1-14(2)18-20-16(13-23-18)11-21-9-6-17(7-10-21)22-12-15-5-3-4-8-19-15/h3-5,8,13-14,17H,6-7,9-12H2,1-2H3
• InChIKey: SLDSNOFIRFKPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-[({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3474733
• LogD (pH = 7.4): 1.7110447
• Log P: 1.8540514
• 摩尔折射率: 88.839 cm^3
• 极化性: 34.822266 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6