1,5-dimethyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 770337
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c1-14-16(11-17(12-19)20(14)2)13-21-9-5-15(6-10-21)18(23)22-7-3-4-8-22/h11,15H,3-10,13H2,1-2H3
• InChIKey: GEUGCLLERZMSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4974144
• LogD (pH = 7.4): 0.26508528
• Log P: 1.313179
• 摩尔折射率: 92.5435 cm^3
• 极化性: 34.924873 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3