1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 374860
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C26H31FN4O/c1-4-31-19(3)25(18(2)29-31)17-30-13-11-20(12-14-30)26(32)28-24-10-6-8-22(16-24)21-7-5-9-23(27)15-21/h5-10,15-16,20H,4,11-14,17H2,1-3H3,(H,28,32)
• InChIKey: PGLXAQKNYUPMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4610152
• LogD (pH = 7.4): 3.2144616
• Log P: 4.327582
• 摩尔折射率: 140.0057 cm^3
• 极化性: 49.3406 Å^3
• 极化表面积: 50.16 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: 4.17
• LOG S: -6.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5