N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide

• ChemBase编号: 721308
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N4O3/c1-26-17-5-3-15(4-6-17)19(25)21-18-7-10-20-23(18)16-8-12-22(13-9-16)11-2-14-24/h3-7,10,16,24H,2,8-9,11-14H2,1H3,(H,21,25)
• InChIKey: AJZYQJRLHJXJHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.308182
• LogD (pH = 7.4): -0.6583732
• Log P: 0.8212743
• 摩尔折射率: 112.8202 cm^3
• 极化性: 38.342724 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7