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

• ChemBase编号: 832350
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-27-18(14-5-3-2-4-6-14)19(26)22-17-7-10-21-24(17)15-8-11-23(12-9-15)13-16(20)25/h2-7,10,15,18H,8-9,11-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: OTGAXALIZHPTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4782994
• LogD (pH = 7.4): -0.010330714
• Log P: 0.18826194
• 摩尔折射率: 113.2469 cm^3
• 极化性: 38.979877 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.61
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7