2-methyl-4-{4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 540873
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H23N3O3/c1-21(2,26)11-8-16-4-6-17(7-5-16)19(25)24-14-9-18(10-15-24)27-20-22-12-3-13-23-20/h3-7,12-13,18,26H,9-10,14-15H2,1-2H3
• InChIKey: KFCCYSMVKKSVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.70963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0823605
• LogD (pH = 7.4): 2.0823708
• Log P: 2.082371
• 摩尔折射率: 101.0291 cm^3
• 极化性: 38.85622 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.41
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5