1-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 363033
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1c(C)n(c2c1cc(O)cc2)C)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-16-21(19-14-18(27)8-9-20(19)25(16)2)22(28)26-12-10-23(15-24,11-13-26)17-6-4-3-5-7-17/h3-9,14,27H,10-13H2,1-2H3
• InChIKey: YBTFPBSITUVOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.499603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3105068
• LogD (pH = 7.4): 3.3071325
• Log P: 3.31055
• 摩尔折射率: 110.0008 cm^3
• 极化性: 42.258797 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.41
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 2