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

• ChemBase编号: 504219
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(nccc2)OC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C24H27N5O4/c1-32-21(17-7-4-3-5-8-17)22(30)27-20-10-14-26-29(20)18-11-15-28(16-12-18)24(31)19-9-6-13-25-23(19)33-2/h3-10,13-14,18,21H,11-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: OAHVIOVXDCDVOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8172703
• LogD (pH = 7.4): 1.8174001
• Log P: 1.8174038
• 摩尔折射率: 134.9016 cm^3
• 极化性: 46.7041 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.9
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5