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

• ChemBase编号: 637072
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-7-3-2-6-18(19)21(26)23-20-8-11-22-25(20)16-9-12-24(13-10-16)15-17-5-4-14-28-17/h2-3,6-8,11,16-17H,4-5,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: BWSSTPHOLLYDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2034032
• LogD (pH = 7.4): 0.47944602
• Log P: 1.8700056
• 摩尔折射率: 119.9172 cm^3
• 极化性: 41.370026 Å^3
• 极化表面积: 68.62 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: 1.57
• LOG S: -3.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6