6-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 732055
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2nc(N)ccc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: Nc1cccc(n1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-20-10-11-21(12-15(20)13-6-3-2-4-7-13)17(22)14-8-5-9-16(18)19-14/h2-9,15H,10-12H2,1H3,(H2,18,19)
• InChIKey: KQWKBTQDTDSHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: 6-(4-methyl-3-phenylpiperazine-1-carbonyl)pyridin-2-amine
• 别名: 6-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4791731
• LogD (pH = 7.4): 1.7306368
• Log P: 1.8363075
• 摩尔折射率: 87.7477 cm^3
• 极化性: 33.004955 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.49
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2