1-(3,3-diphenylpiperidin-1-yl)-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 854252
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: N1(C(=O)Cc2nccnc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C23H23N3O/c27-22(16-21-17-24-13-14-25-21)26-15-7-12-23(18-26,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,17H,7,12,15-16,18H2
• InChIKey: MYTBXQPQSPLQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyrazin-2-yl)ethanone
• 别名: 2-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0628533
• LogD (pH = 7.4): 3.062857
• Log P: 3.062857
• 摩尔折射率: 115.9915 cm^3
• 极化性: 41.10812 Å^3
• 极化表面积: 46.09 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: 2.98
• LOG S: -4.64
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4