3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 568363
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C21H26N4O2/c1-4-24-12-9-22-20(24)15-7-10-25(11-8-15)21(27)19-14(2)23(3)18-6-5-16(26)13-17(18)19/h5-6,9,12-13,15,26H,4,7-8,10-11H2,1-3H3
• InChIKey: LAEQEVJZILEZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6619035
• LogD (pH = 7.4): 2.3102348
• Log P: 2.344453
• 摩尔折射率: 106.8806 cm^3
• 极化性: 40.984367 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.28
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3