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

• ChemBase编号: 455372
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H32N4O4/c1-35-25-10-6-5-9-22(25)16-26(33)29-23-17-28-31(18-23)19-27(34)30-13-11-21(12-14-30)24(32)15-20-7-3-2-4-8-20/h2-10,17-18,21,24,32H,11-16,19H2,1H3,(H,29,33)
• InChIKey: DEEOAJAGRCVVTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.285422
• LogD (pH = 7.4): 2.2854185
• Log P: 2.2854393
• 摩尔折射率: 146.2898 cm^3
• 极化性: 51.32293 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 2.0
• LOG S: -5.73
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8