2-[methyl(phenyl)amino]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 530348
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CN(c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CN(c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-20-13-10-19-18(20)15-8-11-22(12-9-15)17(23)14-21(2)16-6-4-3-5-7-16/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3
• InChIKey: ABRLVHJRJSVJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}aniline

理论计算性质

JChem

• Acid pKa: 18.591583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0017649
• LogD (pH = 7.4): 1.665022
• Log P: 1.6976554
• 摩尔折射率: 92.2752 cm^3
• 极化性: 34.84799 Å^3
• 极化表面积: 41.37 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: 1.68
• LOG S: -2.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4