1,5-dimethyl-4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 346967
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-17-20(13-21(14-23)24(17)2)16-25-12-6-9-19(15-25)22(26)11-10-18-7-4-3-5-8-18/h3-5,7-8,13,19H,6,9-12,15-16H2,1-2H3
• InChIKey: GPJDQJZMVWJHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[3-(3-phenylpropanoyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 1.4361856
• LogD (pH = 7.4): 3.209679
• Log P: 4.0314136
• 摩尔折射率: 106.1069 cm^3
• 极化性: 40.4444 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.96435
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.81
• LOG S: -3.4
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0