2-(3,3-diphenylpiperidine-1-carbonyl)-5-methylpyrazine

• ChemBase编号: 508936
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-18-15-25-21(16-24-18)22(27)26-14-8-13-23(17-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15-16H,8,13-14,17H2,1H3
• InChIKey: AEUBXIJLEGNWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidine-1-carbonyl)-5-methylpyrazine
• IUPAC传统名: 2-(3,3-diphenylpiperidine-1-carbonyl)-5-methylpyrazine
• 别名: 2-[(3,3-diphenylpiperidin-1-yl)carbonyl]-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.21406
• LogD (pH = 7.4): 3.2140615
• Log P: 3.2140617
• 摩尔折射率: 116.5316 cm^3
• 极化性: 40.818676 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.36
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3