N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 555852
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nccc1)c1cc(C(=O)NCCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-21-11-3-5-15(14-21)8-10-19-18(23)16-6-2-7-17(13-16)22-12-4-9-20-22/h2,4,6-7,9,12-13,15H,3,5,8,10-11,14H2,1H3,(H,19,23)
• InChIKey: KRZXGJHFAYYKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.174364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.293283
• LogD (pH = 7.4): 0.064091206
• Log P: 2.0653563
• 摩尔折射率: 93.2649 cm^3
• 极化性: 35.774067 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5