3-(4-tert-butylbenzoyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 570196
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-15-12-19(23-13-15)21(26)24-11-5-6-17(14-24)20(25)16-7-9-18(10-8-16)22(2,3)4/h7-10,12-13,17,23H,5-6,11,14H2,1-4H3
• InChIKey: LTYMDLXTCSXXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine
• 别名: (4-tert-butylphenyl){1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 14.732539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.312858
• LogD (pH = 7.4): 4.312858
• Log P: 4.312858
• 摩尔折射率: 105.3182 cm^3
• 极化性: 39.8911 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4