N-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 335653
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C24H25FN4O3/c1-32-22(17-6-3-2-4-7-17)23(30)27-21-10-13-26-29(21)20-11-14-28(15-12-20)24(31)18-8-5-9-19(25)16-18/h2-10,13,16,20,22H,11-12,14-15H2,1H3,(H,27,30)
• InChIKey: XMMJMZKRTHFSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(3-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(3-fluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7409222
• LogD (pH = 7.4): 2.740989
• Log P: 2.740992
• 摩尔折射率: 130.4982 cm^3
• 极化性: 44.73609 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -6.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5