N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 556686
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2/c24-18-9-8-16(19(25)22-13-17-20-10-11-21-17)14-23(18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,10-11,16H,4,7-9,12-14H2,(H,20,21)(H,22,25)
• InChIKey: NKSUSWRGWHWFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.555822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38746202
• LogD (pH = 7.4): 0.9958555
• Log P: 1.0208933
• 摩尔折射率: 95.4234 cm^3
• 极化性: 36.84155 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7