N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 693029
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H30N4O3/c1-32-25(20-5-3-2-4-6-20)26(31)28-24-9-13-27-30(24)22-10-14-29(15-11-22)18-19-7-8-23-21(17-19)12-16-33-23/h2-9,13,17,22,25H,10-12,14-16,18H2,1H3,(H,28,31)
• InChIKey: NHQDRPZEZXUDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3353557
• LogD (pH = 7.4): 2.1007822
• Log P: 3.1239116
• 摩尔折射率: 139.7255 cm^3
• 极化性: 49.04942 Å^3
• 极化表面积: 68.62 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: 2.93
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6