N,N-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]aniline

• ChemBase编号: 682486
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C2CN(C(=O)c3cc(N(C)C)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-20(2)16-8-4-6-14(12-16)18(23)22-10-5-7-15(13-22)17-19-9-11-21(17)3/h4,6,8-9,11-12,15H,5,7,10,13H2,1-3H3
• InChIKey: QWGSAAQFWOXQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3434823
• LogD (pH = 7.4): 2.0022855
• Log P: 2.0331626
• 摩尔折射率: 93.2928 cm^3
• 极化性: 34.627907 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3