N-[2-(1-methylpiperidin-3-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 827448
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [nH]1c(C(=O)NCCC2CN(CCC2)C)ccc1c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-22-13-5-6-15(14-22)11-12-20-19(23)18-10-9-17(21-18)16-7-3-2-4-8-16/h2-4,7-10,15,21H,5-6,11-14H2,1H3,(H,20,23)
• InChIKey: QESWZIVBWXUOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.531627
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.81193256
• LogD (pH = 7.4): 0.5453823
• Log P: 2.5466495
• 摩尔折射率: 94.5532 cm^3
• 极化性: 37.387466 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.4
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5