N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 544951
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C23H30N4O3/c1-2-14-30-21-6-4-3-5-18(21)16-26-12-8-20(9-13-26)27-22(7-11-24-27)25-23(28)19-10-15-29-17-19/h2-7,11,19-20H,1,8-10,12-17H2,(H,25,28)
• InChIKey: NQKBBPUXHOINFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43336833
• LogD (pH = 7.4): 1.3406767
• Log P: 2.1853096
• 摩尔折射率: 128.763 cm^3
• 极化性: 44.825245 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.17
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8