N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 853270
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1nc(cc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15-11-16(2)26(24-15)10-4-9-23-21(28)18-7-8-20(27)25(14-18)13-17-5-3-6-19(22)12-17/h3,5-6,11-12,18H,4,7-10,13-14H2,1-2H3,(H,23,28)
• InChIKey: PSOQYFGYOTYXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3686086
• LogD (pH = 7.4): 1.3716294
• Log P: 1.3716681
• 摩尔折射率: 116.9884 cm^3
• 极化性: 40.042366 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.94
• LOG S: -4.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7