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

• ChemBase编号: 518161
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(CC2COCC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-5-3-2-4-18(19)21(26)23-20-6-10-22-25(20)17-7-11-24(12-8-17)14-16-9-13-28-15-16/h2-6,10,16-17H,7-9,11-15H2,1H3,(H,23,26)
• InChIKey: JSWGVUIRIZUAPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.291777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9340521
• LogD (pH = 7.4): -0.7131661
• Log P: 1.4701915
• 摩尔折射率: 120.2562 cm^3
• 极化性: 41.370026 Å^3

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.81