4-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 856759
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N2O5/c1-23(2,27)10-9-18-6-8-20(30-18)22(26)25-11-3-4-17(15-25)24-16-5-7-19-21(14-16)29-13-12-28-19/h5-8,14,17,24,27H,3-4,11-13,15H2,1-2H3
• InChIKey: DVMZCNNYHFAYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-furyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7351166
• LogD (pH = 7.4): 1.9056529
• Log P: 1.9083279
• 摩尔折射率: 111.1544 cm^3
• 极化性: 42.318604 Å^3
• 极化表面积: 84.17 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: 2
• Log P: 1.75
• LOG S: -6.2
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5