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

• ChemBase编号: 553253
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(C(=O)N)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-15(20(21)27)24-12-8-16(9-13-24)25-18(7-11-22-25)23-19(26)10-14-28-17-5-3-2-4-6-17/h2-7,11,15-16H,8-10,12-14H2,1H3,(H2,21,27)(H,23,26)
• InChIKey: DWOIBQKBAYZTGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.467203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1873705
• LogD (pH = 7.4): 0.42578524
• Log P: 0.74863464
• 摩尔折射率: 117.591 cm^3
• 极化性: 40.808044 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 1.25
• LOG S: -3.08
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 8