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

• ChemBase编号: 819729
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCOC)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COCCCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O3/c1-26-15-5-12-23-13-9-16(10-14-23)24-19(8-11-21-24)22-20(25)17-6-3-4-7-18(17)27-2/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: RLXCAIMWAVIBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8265325
• LogD (pH = 7.4): -0.3398748
• Log P: 1.4644008
• 摩尔折射率: 117.5714 cm^3
• 极化性: 40.255478 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8