3-{1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 759789
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C18H28N4O/c1-14-16(10-17(11-19)21(14)4)13-22-9-5-6-15(12-22)7-8-18(23)20(2)3/h10,15H,5-9,12-13H2,1-4H3
• InChIKey: AVCJWWJSIPUWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3905495
• LogD (pH = 7.4): 0.32143405
• Log P: 1.6185055
• 摩尔折射率: 94.1016 cm^3
• 极化性: 35.653282 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5