1-[2-(1H-imidazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 689020
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCn1cncc1
• Canonical SMILES: O=C1CCC(CN1CCn1cncc1)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-17(15-5-3-2-4-6-15)8-7-16(21)20(13-17)12-11-19-10-9-18-14-19/h2-6,9-10,14H,7-8,11-13H2,1H3
• InChIKey: VJIBOOUBYIKJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(1H-imidazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3406252
• LogD (pH = 7.4): 1.8049628
• Log P: 1.87234
• 摩尔折射率: 82.6608 cm^3
• 极化性: 31.947466 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4