N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 538711
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cc(n2)C)C)C1)CCCc1ccccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)CCCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C23H30N4O2/c1-17-15-18(2)26-21(25-17)12-13-24-23(29)20-10-11-22(28)27(16-20)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,15,20H,6,9-14,16H2,1-2H3,(H,24,29)
• InChIKey: ZXBJAISPWDOJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.416795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2236085
• LogD (pH = 7.4): 2.2243612
• Log P: 2.2243707
• 摩尔折射率: 113.199 cm^3
• 极化性: 43.604202 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8