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

• ChemBase编号: 438237
• 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)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c31-26(12-17-32-23-4-2-1-3-5-23)28-25-8-13-27-30(25)22-9-14-29(15-10-22)19-20-6-7-24-21(18-20)11-16-33-24/h1-8,13,18,22H,9-12,14-17,19H2,(H,28,31)
• InChIKey: OUFKMJFDQOILCZ-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}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32619914
• LogD (pH = 7.4): 2.0915375
• Log P: 3.11552
• 摩尔折射率: 139.5757 cm^3
• 极化性: 49.04079 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.91
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8