5-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 442709
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H23N3O/c1-26-17-19(16-25)15-22(26)23(28)27-14-8-13-24(18-27,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15,17H,8,13-14,18H2,1H3
• InChIKey: BOIYLFCMTCOLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpyrrole-3-carbonitrile
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2118435
• LogD (pH = 7.4): 4.2118435
• Log P: 4.2118435
• 摩尔折射率: 121.8805 cm^3
• 极化性: 42.145367 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -6.0
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 3