N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide

• ChemBase编号: 596705
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCc1ccccc1)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-10-11-18(14-23-16)24-21(27)19-15-22-12-13-25(19)20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19,22H,5,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: MKNLFXLMVSKKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.283194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04307724
• LogD (pH = 7.4): 1.4743959
• Log P: 1.6425518
• 摩尔折射率: 105.4804 cm^3
• 极化性: 40.565556 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6