1-(1-methyl-1H-indole-6-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 317979
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cc2n(ccc2cc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-24-12-9-17-7-8-18(15-20(17)24)21(26)25-13-10-22(16-23,11-14-25)19-5-3-2-4-6-19/h2-9,12,15H,10-11,13-14H2,1H3
• InChIKey: WTCFIUFIMCTIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-6-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1-methylindole-6-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-methyl-1H-indol-6-yl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4145539
• LogD (pH = 7.4): 3.414554
• Log P: 3.414554
• 摩尔折射率: 102.8702 cm^3
• 极化性: 39.911377 Å^3
• 极化表面积: 49.03 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: 0
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 2