4-[(3-benzoylpiperidin-1-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 626908
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-15-18(11-19(12-21)22(15)2)14-23-10-6-9-17(13-23)20(24)16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,13-14H2,1-2H3
• InChIKey: FYBSOIBWPCMKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-benzoylpiperidin-1-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[(3-benzoylpiperidin-1-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(3-benzoyl-1-piperidinyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.494663
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6817947
• LogD (pH = 7.4): 2.4489276
• Log P: 3.1771185
• 摩尔折射率: 97.05 cm^3
• 极化性: 36.734615 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.14
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 4