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

• ChemBase编号: 493527
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(OC)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H28N4O4/c1-32-21-10-6-9-19(17-21)25(31)28-15-12-20(13-16-28)29-22(11-14-26-29)27-24(30)23(33-2)18-7-4-3-5-8-18/h3-11,14,17,20,23H,12-13,15-16H2,1-2H3,(H,27,30)
• InChIKey: POCNLDJHLSBTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.440549
• LogD (pH = 7.4): 2.440616
• Log P: 2.4406188
• 摩尔折射率: 136.745 cm^3
• 极化性: 47.575294 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.76
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5