2-(3-methyl-3-phenylpiperidin-1-yl)-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 760486
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(N2CC(c3ccccc3)(CCC2)C)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-22(18-7-4-3-5-8-18)9-6-10-27(17-22)20-16-23-15-19(24-20)21(28)26-13-11-25(2)12-14-26/h3-5,7-8,15-16H,6,9-14,17H2,1-2H3
• InChIKey: XWQFJEICUFIELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-[(4-methylpiperazin-1-yl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3330843
• LogD (pH = 7.4): 2.4294329
• Log P: 2.4985085
• 摩尔折射率: 112.1429 cm^3
• 极化性: 42.35737 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3