3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 853937
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2ncc(nc2)C)CC1
• Canonical SMILES: O=C(NCc1ncc(nc1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-16-4-3-5-19(12-16)25-10-8-24(9-11-25)7-6-20(26)23-15-18-14-21-17(2)13-22-18/h3-5,12-14H,6-11,15H2,1-2H3,(H,23,26)
• InChIKey: WIZFNRXBTCZGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.20266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4682522
• LogD (pH = 7.4): 0.3028071
• Log P: 1.0755304
• 摩尔折射率: 103.4489 cm^3
• 极化性: 39.535587 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.06
• LOG S: -2.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6