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

• ChemBase编号: 419083
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1c[nH]nc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23ClN4O3/c1-13(25)24-8-5-16(6-9-24)27-18-3-2-15(20)10-17(18)19(26)21-7-4-14-11-22-23-12-14/h2-3,10-12,16H,4-9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: IVKHPSWZRAIMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0648133
• LogD (pH = 7.4): 1.0649524
• Log P: 1.0649544
• 摩尔折射率: 104.0784 cm^3
• 极化性: 39.218857 Å^3
• 极化表面积: 87.32 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: 0.47
• LOG S: -4.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6