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

• ChemBase编号: 341928
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H30N4O3/c1-18(2)20-5-3-19(4-6-20)16-29-13-10-22(11-14-29)30-25(9-12-27-30)28-26(31)21-7-8-23-24(15-21)33-17-32-23/h3-9,12,15,18,22H,10-11,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: OEQHEBRBUVHVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1960707
• LogD (pH = 7.4): 2.9094007
• Log P: 4.2018037
• 摩尔折射率: 139.7696 cm^3
• 极化性: 49.012962 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.72
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5