2-methyl-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 657918
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)11-10-18-6-8-19(9-7-18)21(26)25-15-13-24(14-16-25)17-20-5-3-4-12-23-20/h3-9,12,27H,13-17H2,1-2H3
• InChIKey: IYEAZYMIZRRBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.789283
• LogD (pH = 7.4): 2.1043255
• Log P: 2.1102762
• 摩尔折射率: 104.4182 cm^3
• 极化性: 40.577545 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5