3-[4-(3-methylphenyl)piperazin-1-yl]-N-[3-(4H-1,2,4-triazol-4-yl)propyl]propanamide

• ChemBase编号: 771266
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCCn2cnnc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCCn1cnnc1
• InChI: InChI=1S/C19H28N6O/c1-17-4-2-5-18(14-17)25-12-10-23(11-13-25)9-6-19(26)20-7-3-8-24-15-21-22-16-24/h2,4-5,14-16H,3,6-13H2,1H3,(H,20,26)
• InChIKey: JRCPYBIREFXYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[3-(4H-1,2,4-triazol-4-yl)propyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[3-(1,2,4-triazol-4-yl)propyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[3-(4H-1,2,4-triazol-4-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.628995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.016376
• LogD (pH = 7.4): -0.24258533
• Log P: 0.57999516
• 摩尔折射率: 106.1029 cm^3
• 极化性: 39.18481 Å^3
• 极化表面积: 66.29 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: 0.75
• LOG S: -2.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8