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

• ChemBase编号: 314012
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H26N2O3/c1-23(2,27)11-10-18-6-3-8-20(14-18)22(26)25-13-5-9-21(16-25)28-17-19-7-4-12-24-15-19/h3-4,6-8,12,14-15,21,27H,5,9,13,16-17H2,1-2H3
• InChIKey: FISBFVRTLMNDRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5401254
• LogD (pH = 7.4): 2.5994482
• Log P: 2.6002738
• 摩尔折射率: 107.145 cm^3
• 极化性: 41.580902 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6