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

• ChemBase编号: 616249
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H24N2O2/c1-22(2,26)12-11-17-7-5-8-18(15-17)21(25)24-14-4-3-10-20(24)19-9-6-13-23-16-19/h5-9,13,15-16,20,26H,3-4,10,14H2,1-2H3
• InChIKey: ZWJSTSRQKYXWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.023231
• LogD (pH = 7.4): 3.090865
• Log P: 3.091818
• 摩尔折射率: 100.7025 cm^3
• 极化性: 39.05013 Å^3
• 极化表面积: 53.43 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: 2.0
• LOG S: -2.15
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4