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

• ChemBase编号: 361502
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1cnn(c1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25ClN4O3/c1-14(26)25-9-6-17(7-10-25)28-19-4-3-16(21)11-18(19)20(27)22-8-5-15-12-23-24(2)13-15/h3-4,11-13,17H,5-10H2,1-2H3,(H,22,27)
• InChIKey: QKQLAWMVCWTASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1885283
• LogD (pH = 7.4): 1.1886289
• Log P: 1.1886305
• 摩尔折射率: 119.2944 cm^3
• 极化性: 40.973 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -5.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6