N-{1-[1-(carbamoylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 862220
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)N)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)N
• InChI: InChI=1S/C19H23N5O4/c1-28-16(13-5-3-2-4-6-13)18(26)22-15-7-10-21-24(15)14-8-11-23(12-9-14)19(27)17(20)25/h2-7,10,14,16H,8-9,11-12H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: DZRVZNGQBOYFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(carbamoylcarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-(1-{1-[amino(oxo)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.654106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.103302576
• LogD (pH = 7.4): -0.10323555
• Log P: -0.10323289
• 摩尔折射率: 113.2284 cm^3
• 极化性: 38.788513 Å^3
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.24
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 6