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

• ChemBase编号: 652659
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCCO)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCCCN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O4/c25-12-2-1-9-23-10-6-16(7-11-23)24-19(5-8-21-24)22-20(26)15-3-4-17-18(13-15)28-14-27-17/h3-5,8,13,16,25H,1-2,6-7,9-12,14H2,(H,22,26)
• InChIKey: ZIFZFKIDNUIYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1008444
• LogD (pH = 7.4): -0.5263531
• Log P: 1.1195416
• 摩尔折射率: 116.7685 cm^3
• 极化性: 40.15438 Å^3
• 极化表面积: 88.85 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.99
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7