2-(pyridin-3-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 366247
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(C(=O)NCCn2cccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCn1cccc1
• InChI: InChI=1S/C17H22N4O/c22-17(19-8-13-20-9-1-2-10-20)16(21-11-3-4-12-21)15-6-5-7-18-14-15/h1-2,5-7,9-10,14,16H,3-4,8,11-13H2,(H,19,22)
• InChIKey: KNNHLBBTKHCHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2-(pyrrol-1-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.290917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40381077
• LogD (pH = 7.4): 1.095589
• Log P: 1.3147217
• 摩尔折射率: 86.2781 cm^3
• 极化性: 33.46479 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6