2-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 672076
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H30N2O/c1-17-7-5-9-21(24-17)16-25-14-6-8-19(15-25)22(26)18-10-12-20(13-11-18)23(2,3)4/h5,7,9-13,19H,6,8,14-16H2,1-4H3
• InChIKey: PFXZMWWSACIWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (4-tert-butylphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.598288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7552776
• LogD (pH = 7.4): 4.233057
• Log P: 4.4381256
• 摩尔折射率: 107.224 cm^3
• 极化性: 41.853527 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.46
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5