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

• ChemBase编号: 819600
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H28N2O/c1-22(2,3)19-11-9-17(10-12-19)21(25)18-7-6-14-24(15-18)16-20-8-4-5-13-23-20/h4-5,8-13,18H,6-7,14-16H2,1-3H3
• InChIKey: IMAMXMWDWGJOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (4-tert-butylphenyl)[1-(2-pyridinylmethyl)-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): 2.7221322
• LogD (pH = 7.4): 4.137279
• Log P: 4.3067555
• 摩尔折射率: 102.6325 cm^3
• 极化性: 40.086494 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: 4.46
• LOG S: -3.86
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5