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

• ChemBase编号: 332799
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C2CN(C(=O)c3ccc(C#CC(O)(C)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H25N3O2/c1-21(2,26)11-10-16-6-8-17(9-7-16)20(25)24-13-4-5-18(15-24)19-22-12-14-23(19)3/h6-9,12,14,18,26H,4-5,13,15H2,1-3H3
• InChIKey: FSTQPLUVTMQQEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6463826
• LogD (pH = 7.4): 2.2979798
• Log P: 2.3287647
• 摩尔折射率: 100.369 cm^3
• 极化性: 38.525055 Å^3
• 极化表面积: 58.36 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: 1.43
• LOG S: -2.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4