1-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 527586
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-20-13-15(11-17(20)12-19)14-21-9-5-16(6-10-21)18(23)22-7-3-2-4-8-22/h11,13,16H,2-10,14H2,1H3
• InChIKey: ISYVREYTMYEROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-{[4-(1-piperidinylcarbonyl)-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): -1.0496275
• LogD (pH = 7.4): 0.7241885
• Log P: 1.5581864
• 摩尔折射率: 91.9948 cm^3
• 极化性: 35.002686 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: 1.3
• LOG S: -2.87
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3