3-methyl-1-(1-methyl-1H-imidazole-2-carbonyl)-3-phenylpiperidine

• ChemBase编号: 649002
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-17(14-7-4-3-5-8-14)9-6-11-20(13-17)16(21)15-18-10-12-19(15)2/h3-5,7-8,10,12H,6,9,11,13H2,1-2H3
• InChIKey: NNCGSCHLWYHAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-methyl-1H-imidazole-2-carbonyl)-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-(1-methylimidazole-2-carbonyl)-3-phenylpiperidine
• 别名: 3-methyl-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4794898
• LogD (pH = 7.4): 2.4811122
• Log P: 2.481133
• 摩尔折射率: 83.3652 cm^3
• 极化性: 31.658897 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2