4-phenyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carbonitrile

• ChemBase编号: 584861
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)c1ccccc1
• InChI: InChI=1S/C24H25N3O/c1-16-13-17(2)21-20(14-16)18(3)22(26-21)23(28)27-11-9-24(15-25,10-12-27)19-7-5-4-6-8-19/h4-8,13-14,26H,9-12H2,1-3H3
• InChIKey: LJHSVLWQKFGXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.057009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.651143
• LogD (pH = 7.4): 4.651143
• Log P: 4.6511436
• 摩尔折射率: 112.9746 cm^3
• 极化性: 43.45113 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: 3.0
• LOG S: -4.74
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 2