N-(1-{1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 472004
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC1COCC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)CCC1COCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(18-4-2-1-3-5-18)23-20-6-11-22-25(20)19-8-13-24(14-9-19)12-7-17-10-15-27-16-17/h1-6,11,17,19H,7-10,12-16H2,(H,23,26)
• InChIKey: AKEDRJVGBJHBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-(1-{1-[2-(tetrahydrofuran-3-yl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.146104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3664747
• LogD (pH = 7.4): -0.12088141
• Log P: 2.0308747
• 摩尔折射率: 118.4928 cm^3
• 极化性: 40.683743 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6