N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 697847
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H28N4O3/c1-27-19(16-6-3-2-4-7-16)20(26)22-18-8-11-21-24(18)17-9-13-23(14-10-17)12-5-15-25/h2-4,6-8,11,17,19,25H,5,9-10,12-15H2,1H3,(H,22,26)
• InChIKey: BSEHTIAFAIBKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2424119
• LogD (pH = 7.4): -0.5926285
• Log P: 0.88707894
• 摩尔折射率: 116.4978 cm^3
• 极化性: 40.216312 Å^3
• 极化表面积: 79.62 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: 1.27
• LOG S: -3.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8