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

• ChemBase编号: 759502
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(C2CNCCC2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-20(16(2)24(3)23-15)14-25(10-11-26)21(27)18-7-4-6-17(12-18)19-8-5-9-22-13-19/h4,6-7,12,19,22,26H,5,8-11,13-14H2,1-3H3
• InChIKey: ORKNUTQOOCZSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9706937
• LogD (pH = 7.4): -1.2250165
• Log P: 1.2474196
• 摩尔折射率: 119.8233 cm^3
• 极化性: 40.913605 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6