2-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 672554
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-12-24-19(13-23-15)21(27)25-11-5-6-17(14-25)20(26)16-7-9-18(10-8-16)22(2,3)4/h7-10,12-13,17H,5-6,11,14H2,1-4H3
• InChIKey: UJWNJUOZYGQCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-5-methylpyrazine
• 别名: (4-tert-butylphenyl){1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.49381
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8814259
• LogD (pH = 7.4): 2.8814273
• Log P: 2.8814273
• 摩尔折射率: 105.5464 cm^3
• 极化性: 40.393757 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.95
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4