1-(1H-imidazol-2-ylmethyl)-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 450046
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1ncc[nH]1
• Canonical SMILES: O=C1CCC(CN1Cc1ncc[nH]1)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-16(13-5-3-2-4-6-13)8-7-15(20)19(12-16)11-14-17-9-10-18-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,17,18)
• InChIKey: BFHDJCONMVTMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-(1H-imidazol-2-ylmethyl)-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.607084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0143406
• LogD (pH = 7.4): 1.6198756
• Log P: 1.6445826
• 摩尔折射率: 77.6147 cm^3
• 极化性: 30.103355 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3