N-[2-(2,4-difluorophenyl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 401112
• 分子式: C28H30F2N4O2
• 平均质量: 492.5602064
• 单一同位素质量: 492.23368266
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H30F2N4O2/c1-32(27(35)20-3-4-20)26(17-22-5-8-23(29)18-25(22)30)19-11-15-33(16-12-19)28(36)21-6-9-24(10-7-21)34-14-2-13-31-34/h2,5-10,13-14,18-20,26H,3-4,11-12,15-17H2,1H3
• InChIKey: SFGRLBXZCVOTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2094016
• LogD (pH = 7.4): 4.209459
• Log P: 4.2094593
• 摩尔折射率: 134.7016 cm^3
• 极化性: 51.013035 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -6.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7