1-(1H-imidazole-4-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 456286
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)nc[nH]c1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-21(11-9-15-6-3-2-4-7-15)16-8-5-10-22(13-16)18(23)17-12-19-14-20-17/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,19,20)
• InChIKey: YADZUOLNRYSCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-4-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(1H-imidazole-4-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(1H-imidazol-4-ylcarbonyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.885622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.15928
• LogD (pH = 7.4): 0.45191413
• Log P: 1.9445812
• 摩尔折射率: 92.1105 cm^3
• 极化性: 35.03134 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5