2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 357707
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(C(=O)NCc2cn(nc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cnn(c1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23ClN4O3/c1-13(25)24-7-5-16(6-8-24)27-18-4-3-15(20)9-17(18)19(26)21-10-14-11-22-23(2)12-14/h3-4,9,11-12,16H,5-8,10H2,1-2H3,(H,21,26)
• InChIKey: GSNIIYTZONTHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.573911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89988846
• LogD (pH = 7.4): 0.89996797
• Log P: 0.8999692
• 摩尔折射率: 114.5394 cm^3
• 极化性: 39.139545 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5