N-[1-(3-methylbutanoyl)piperidin-4-yl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 602544
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c(C(=O)NC2CCN(C(=O)CC(C)C)CC2)ccc1c1ccccc1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC(=O)c1ccc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)14-20(25)24-12-10-17(11-13-24)22-21(26)19-9-8-18(23-19)16-6-4-3-5-7-16/h3-9,15,17,23H,10-14H2,1-2H3,(H,22,26)
• InChIKey: VSFXEUQFNNJDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutanoyl)piperidin-4-yl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[1-(3-methylbutanoyl)piperidin-4-yl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-[1-(3-methylbutanoyl)piperidin-4-yl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.525595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3004975
• LogD (pH = 7.4): 2.3004951
• Log P: 2.300498
• 摩尔折射率: 103.1819 cm^3
• 极化性: 40.716537 Å^3
• 极化表面积: 65.2 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: 3.61
• LOG S: -4.86
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5