1-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 711136
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(cnc1)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cncn1C)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-20-14-19-12-17(20)13-21-9-7-16(8-10-21)18(22)11-15-5-3-2-4-6-15/h2-6,12,14,16,18,22H,7-11,13H2,1H3
• InChIKey: UEIVCYSAFSBOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42203924
• LogD (pH = 7.4): 1.1458045
• Log P: 1.7914115
• 摩尔折射率: 89.9098 cm^3
• 极化性: 34.574005 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: 1.05
• LOG S: -1.27
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5