2-methyl-4-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 835313
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H29N3O/c1-19-17-24-12-10-22(19)26-14-4-13-25(15-16-26)18-21-7-5-20(6-8-21)9-11-23(2,3)27/h5-8,10,12,17,27H,4,13-16,18H2,1-3H3
• InChIKey: NBGSYRRUJPQQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5200385
• LogD (pH = 7.4): 1.2723672
• Log P: 3.412237
• 摩尔折射率: 110.4038 cm^3
• 极化性: 42.51034 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.36
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5