2-methyl-4-{4-[1-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]phenyl}but-3-yn-2-ol

• ChemBase编号: 596802
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(n(C2CCN(CC2)C)ccn1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)n1ccnc1c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25N3O/c1-20(2,24)11-8-16-4-6-17(7-5-16)19-21-12-15-23(19)18-9-13-22(3)14-10-18/h4-7,12,15,18,24H,9-10,13-14H2,1-3H3
• InChIKey: ZWDCBXNHARPXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[1-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{4-[1-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-{4-[1-(1-methylpiperidin-4-yl)-1H-imidazol-2-yl]phenyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1930157
• LogD (pH = 7.4): 0.7508327
• Log P: 2.5336742
• 摩尔折射率: 105.967 cm^3
• 极化性: 37.91484 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.03
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4