N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

• ChemBase编号: 655429
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-33-24-10-6-5-9-21(24)15-25(31)28-22-16-27-30(17-22)18-26(32)29-13-11-23(12-14-29)34-19-20-7-3-2-4-8-20/h2-10,16-17,23H,11-15,18-19H2,1H3,(H,28,31)
• InChIKey: GQBOXBNBWUMHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• 别名: N-(1-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.703778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1195195
• LogD (pH = 7.4): 2.1195161
• Log P: 2.1195369
• 摩尔折射率: 141.7978 cm^3
• 极化性: 49.62817 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8