4-(piperidin-3-yl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 723578
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14-15(2)23-24(16(14)3)12-11-22-20(25)18-8-6-17(7-9-18)19-5-4-10-21-13-19/h6-9,19,21H,4-5,10-13H2,1-3H3,(H,22,25)
• InChIKey: JGGIQUVDMPCTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[2-(trimethylpyrazol-1-yl)ethyl]benzamide
• 别名: 4-piperidin-3-yl-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.1156025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9165195
• LogD (pH = 7.4): -0.20255794
• Log P: 2.3045146
• 摩尔折射率: 113.1519 cm^3
• 极化性: 38.45872 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5