N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 716383
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O5/c27-13-18-3-2-17(31-18)12-25-9-6-16(7-10-25)26-21(5-8-23-26)24-22(28)15-1-4-19-20(11-15)30-14-29-19/h1-5,8,11,16,27H,6-7,9-10,12-14H2,(H,24,28)
• InChIKey: WXPZIEBRTIRDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0177355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2685739
• LogD (pH = 7.4): 0.4920258
• Log P: 1.1696924
• 摩尔折射率: 124.6631 cm^3
• 极化性: 42.94947 Å^3
• 极化表面积: 101.99 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: 8
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.91
• 极化表面积: 101.99 Å^2
• 可自由旋转的化学键: 6