N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 702420
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H28N4O/c1-14-19(15(2)23-22-14)10-12-24(3)20(25)17-8-6-16(7-9-17)18-5-4-11-21-13-18/h6-9,18,21H,4-5,10-13H2,1-3H3,(H,22,23)
• InChIKey: HSVIOXGBMNNBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1192192
• LogD (pH = 7.4): -0.4038149
• Log P: 2.1025066
• 摩尔折射率: 103.07 cm^3
• 极化性: 38.535477 Å^3
• 极化表面积: 61.02 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: 1.98
• LOG S: -3.37
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5