1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-3-carbonitrile

• ChemBase编号: 502126
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H23N3O/c1-12-7-13(2)19-17(8-12)16(14(3)21-19)9-18(23)22-6-4-5-15(10-20)11-22/h7-8,15,21H,4-6,9,11H2,1-3H3
• InChIKey: AXGIOWHJKBBKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-3-carbonitrile
• 别名: 1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-3-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8635366
• LogD (pH = 7.4): 2.8635366
• Log P: 2.8635366
• 摩尔折射率: 92.507 cm^3
• 极化性: 35.8858 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: 2.62
• LOG S: -3.96
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 2