5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 857100
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-15-22(16(2)25-23(15)17(3)28)24(29)26(4)20-10-7-11-27(14-20)21-12-18-8-5-6-9-19(18)13-21/h5-6,8-9,20-21,25H,7,10-14H2,1-4H3
• InChIKey: NZRKZRONEQCBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.46906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61073333
• LogD (pH = 7.4): 2.3806748
• Log P: 3.1387527
• 摩尔折射率: 117.7375 cm^3
• 极化性: 44.221775 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.94
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4