N-{1-[1-(cyclopropylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 476286
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(CC2CC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(11-15-27-19-4-2-1-3-5-19)23-20-8-12-22-25(20)18-9-13-24(14-10-18)16-17-6-7-17/h1-5,8,12,17-18H,6-7,9-11,13-16H2,(H,23,26)
• InChIKey: GEXJNNHTUWBELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopropylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(cyclopropylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0740819
• LogD (pH = 7.4): 0.27123982
• Log P: 2.289407
• 摩尔折射率: 117.1323 cm^3
• 极化性: 40.69368 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8