{1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 845230
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(n(cnc1)C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cncn1C
• InChI: InChI=1S/C14H25N3O/c1-3-5-14(11-18)6-4-7-17(10-14)9-13-8-15-12-16(13)2/h8,12,18H,3-7,9-11H2,1-2H3
• InChIKey: RUNUIOZCWDRRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-methylimidazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3269093
• LogD (pH = 7.4): 0.26963496
• Log P: 1.1415558
• 摩尔折射率: 74.3181 cm^3
• 极化性: 28.731598 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 0.72
• LOG S: -0.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5