1-methyl-4-{2-[4-(2-methylpropyl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 820839
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)c1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)14-17-4-6-18(7-5-17)20-15-19(8-9-22-20)21(25)24-12-10-23(3)11-13-24/h4-9,15-16H,10-14H2,1-3H3
• InChIKey: COHSRXXYQXIISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(2-methylpropyl)phenyl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[4-(2-methylpropyl)phenyl]pyridine-4-carbonyl}piperazine
• 别名: 1-[2-(4-isobutylphenyl)isonicotinoyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3341072
• LogD (pH = 7.4): 3.5322092
• Log P: 3.623339
• 摩尔折射率: 102.379 cm^3
• 极化性: 40.557087 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4