3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 711791
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(N2CC(Cc3cc(C(=O)N)ccc3)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H20N4O2/c1-25-19-16(11-20)17(5-7-22-19)23-8-6-14(12-23)9-13-3-2-4-15(10-13)18(21)24/h2-5,7,10,14H,6,8-9,12H2,1H3,(H2,21,24)
• InChIKey: QIKABIFOELMMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(3-cyano-2-methoxy-4-pyridinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.354226
• LogD (pH = 7.4): 2.356257
• Log P: 2.356283
• 摩尔折射率: 96.615 cm^3
• 极化性: 35.755745 Å^3
• 极化表面积: 92.24 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5