2-methoxy-2-phenyl-N-[1-(1-propylpiperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 578828
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-3-13-23-14-10-17(11-15-23)24-18(9-12-21-24)22-20(25)19(26-2)16-7-5-4-6-8-16/h4-9,12,17,19H,3,10-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: CHTRFCIJRSOYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-[1-(1-propylpiperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-[2-(1-propylpiperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: 2-methoxy-2-phenyl-N-[1-(1-propyl-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.707848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91869676
• LogD (pH = 7.4): 0.528234
• Log P: 2.3965516
• 摩尔折射率: 114.6127 cm^3
• 极化性: 39.58902 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.15
• LOG S: -4.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4