1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 499435
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(C#N)(CC1)c1ccccc1)C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-16-17(2)25-21-19(16)9-6-10-20(21)22(27)26-13-11-23(15-24,12-14-26)18-7-4-3-5-8-18/h3-10,25H,11-14H2,1-2H3
• InChIKey: OWFOVJTZTACEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.08508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9038606
• LogD (pH = 7.4): 3.9038608
• Log P: 3.9038608
• 摩尔折射率: 108.1644 cm^3
• 极化性: 41.680344 Å^3
• 极化表面积: 59.89 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.56
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 2