2-methyl-1-(3-methylpyridine-2-carbonyl)-4-phenylpiperazine

• ChemBase编号: 585965
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2ncccc2C)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-14-7-6-10-19-17(14)18(22)21-12-11-20(13-15(21)2)16-8-4-3-5-9-16/h3-10,15H,11-13H2,1-2H3
• InChIKey: XRDIBLQESGYSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-methylpyridine-2-carbonyl)-4-phenylpiperazine
• IUPAC传统名: 2-methyl-1-(3-methylpyridine-2-carbonyl)-4-phenylpiperazine
• 别名: 2-methyl-1-[(3-methyl-2-pyridinyl)carbonyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1023154
• LogD (pH = 7.4): 3.1075847
• Log P: 3.1076524
• 摩尔折射率: 88.4095 cm^3
• 极化性: 33.248848 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2