N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 492259
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N5O3/c1-16-3-2-4-18(25-16)14-27-11-8-19(9-12-27)28-22(7-10-24-28)26-23(29)17-5-6-20-21(13-17)31-15-30-20/h2-7,10,13,19H,8-9,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: RVJACTCSQYSJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.027244864
• LogD (pH = 7.4): 1.6349832
• Log P: 1.951964
• 摩尔折射率: 127.4912 cm^3
• 极化性: 44.444794 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.44
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5