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

• ChemBase编号: 373024
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O4/c26-21(15-3-4-18-19(12-15)29-14-28-18)23-20-5-8-22-25(20)16-6-9-24(10-7-16)13-17-2-1-11-27-17/h3-5,8,12,16-17H,1-2,6-7,9-11,13-14H2,(H,23,26)
• InChIKey: WTTZADUHOSPUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4225582
• LogD (pH = 7.4): 0.26026005
• Log P: 1.6509103
• 摩尔折射率: 119.2209 cm^3
• 极化性: 41.340694 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.17
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5