4-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}pyridine

• ChemBase编号: 691325
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(ccn1)CCCc1ccncc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCCc1ccncc1
• InChI: InChI=1S/C18H25N3O/c1-18(2)14-16(7-13-22-18)17-20-10-12-21(17)11-3-4-15-5-8-19-9-6-15/h5-6,8-10,12,16H,3-4,7,11,13-14H2,1-2H3
• InChIKey: QMHHIAZTUKRYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}pyridine
• IUPAC传统名: 4-{3-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]propyl}pyridine
• 别名: 4-{3-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]propyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2597377
• LogD (pH = 7.4): 2.4197686
• Log P: 2.5597045
• 摩尔折射率: 87.9696 cm^3
• 极化性: 33.979813 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.96
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5