4-(4-methylphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 587344
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(C(=O)NCc2ncc(nc2)C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-3-5-17(6-4-14)25-19(7-9-20-10-8-19)18(24)23-13-16-12-21-15(2)11-22-16/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: ADTDKNFRNQGOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.879769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.589583
• LogD (pH = 7.4): -1.5787808
• Log P: 0.59758836
• 摩尔折射率: 94.9302 cm^3
• 极化性: 37.22974 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5