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

• ChemBase编号: 766692
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cc(n2)C)C)C1)CCc1ccccc1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)CCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-14-17(2)25-20(24-16)10-12-23-22(28)19-8-9-21(27)26(15-19)13-11-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3,(H,23,28)
• InChIKey: AQPVJGVPSWGQIR-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.442044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8033692
• LogD (pH = 7.4): 1.804122
• Log P: 1.8041316
• 摩尔折射率: 108.598 cm^3
• 极化性: 41.763042 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7