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

• ChemBase编号: 710700
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H28N4O3/c27-22(18-6-11-28-15-18)24-21-3-8-23-26(21)19-4-9-25(10-5-19)14-16-1-2-20-17(13-16)7-12-29-20/h1-3,8,13,18-19H,4-7,9-12,14-15H2,(H,24,27)
• InChIKey: QKOHTSLJYJDWDF-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}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.38429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.295297
• LogD (pH = 7.4): 0.47005025
• Log P: 1.4939483
• 摩尔折射率: 122.9099 cm^3
• 极化性: 42.426247 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.2
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5