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

• ChemBase编号: 646100
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O4/c1-26-13-18(24)22-11-8-14(9-12-22)23-17(7-10-20-23)21-19(25)15-5-3-4-6-16(15)27-2/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: NHNKCSBECYBTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50411946
• LogD (pH = 7.4): 0.50418794
• Log P: 0.5041894
• 摩尔折射率: 112.3871 cm^3
• 极化性: 38.21488 Å^3
• 极化表面积: 85.69 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: 0.18
• LOG S: -3.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4