N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 425555
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2CN(C(=O)CC2)Cc2c(F)cccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C26H29FN4O2/c1-18-13-19(2)31(28-18)23-9-6-7-20(14-23)15-29(3)26(33)22-11-12-25(32)30(17-22)16-21-8-4-5-10-24(21)27/h4-10,13-14,22H,11-12,15-17H2,1-3H3
• InChIKey: RKEOSYOBOPWSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-[(2-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(2-fluorobenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1147807
• LogD (pH = 7.4): 3.1160786
• Log P: 3.116095
• 摩尔折射率: 127.0016 cm^3
• 极化性: 48.430485 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.35
• LOG S: -5.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6