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

• ChemBase编号: 830792
• 分子式: C23H22F2N4O3
• 平均质量: 440.4425864
• 单一同位素质量: 440.16599702
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22F2N4O3/c24-17-3-1-16(19(25)12-17)13-28-9-6-18(7-10-28)29-22(5-8-26-29)27-23(30)15-2-4-20-21(11-15)32-14-31-20/h1-5,8,11-12,18H,6-7,9-10,13-14H2,(H,27,30)
• InChIKey: UTOZIQKJDDXFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2,4-difluorobenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4850136
• LogD (pH = 7.4): 3.0067487
• Log P: 3.2421982
• 摩尔折射率: 126.0116 cm^3
• 极化性: 42.979076 Å^3
• 极化表面积: 68.62 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: 2.94
• LOG S: -4.97
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5