1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 849594
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1nc(cc1N)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O2/c1-16-12-22(26)30(28-16)15-23(31)29-11-3-5-19(14-29)24(32)27-21-6-2-4-18(13-21)17-7-9-20(25)10-8-17/h2,4,6-10,12-13,19H,3,5,11,14-15,26H2,1H3,(H,27,32)
• InChIKey: MKXMXYGYEMUYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3416355
• LogD (pH = 7.4): 2.3641858
• Log P: 2.3644812
• 摩尔折射率: 133.0646 cm^3
• 极化性: 46.62863 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -6.22
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5