N-(1-methyl-1H-pyrazol-5-yl)-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 370693
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(NC(=O)c2cc(CN3CCC(Oc4ncccn4)CC3)ccc2)n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC(CC1)Oc1ncccn1)Nc1ccnn1C
• InChI: InChI=1S/C21H24N6O2/c1-26-19(6-11-24-26)25-20(28)17-5-2-4-16(14-17)15-27-12-7-18(8-13-27)29-21-22-9-3-10-23-21/h2-6,9-11,14,18H,7-8,12-13,15H2,1H3,(H,25,28)
• InChIKey: MBQRZTZAUJHGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0041195573
• LogD (pH = 7.4): 1.6132004
• Log P: 1.9311653
• 摩尔折射率: 122.8854 cm^3
• 极化性: 41.847477 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6