N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

• ChemBase编号: 483292
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-34-23-9-11-24(12-10-23)36-19-20-6-5-13-30(16-20)27(33)18-31-17-22(15-28-31)29-26(32)14-21-7-3-4-8-25(21)35-2/h3-4,7-12,15,17,20H,5-6,13-14,16,18-19H2,1-2H3,(H,29,32)
• InChIKey: DQBOEJOITIMHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• 别名: N-[1-(2-{3-[(4-methoxyphenoxy)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4305577
• LogD (pH = 7.4): 2.4305544
• Log P: 2.4305751
• 摩尔折射率: 147.8763 cm^3
• 极化性: 52.145725 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.65
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 8