4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 852377
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H25FN4O2/c25-22-9-7-20(8-10-22)23(30)26-15-19-5-2-12-28(16-19)24(31)21-6-1-4-18(14-21)17-29-13-3-11-27-29/h1,3-4,6-11,13-14,19H,2,5,12,15-17H2,(H,26,30)
• InChIKey: AAYWSTPWQNFFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9525058
• LogD (pH = 7.4): 2.9526281
• Log P: 2.9526296
• 摩尔折射率: 128.8775 cm^3
• 极化性: 43.74078 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6