5-acetyl-N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 424941
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H29N3O2/c1-5-21-10-6-7-15(11-21)8-9-19-18(23)16-12(2)17(14(4)22)20-13(16)3/h15,20H,5-11H2,1-4H3,(H,19,23)
• InChIKey: DCLQBBSVZCIAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.519593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8131711
• LogD (pH = 7.4): -0.6569063
• Log P: 1.4914266
• 摩尔折射率: 94.8818 cm^3
• 极化性: 35.51239 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.48
• LOG S: -3.65
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6