1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 705568
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C25H27FN4O2/c26-23-8-3-5-19(15-23)11-14-29-17-22(9-10-24(29)31)25(32)27-16-20-6-1-2-7-21(20)18-30-13-4-12-28-30/h1-8,12-13,15,22H,9-11,14,16-18H2,(H,27,32)
• InChIKey: LDKWFUDMMPKWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.780838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9165401
• LogD (pH = 7.4): 2.9166617
• Log P: 2.9166634
• 摩尔折射率: 132.273 cm^3
• 极化性: 46.003242 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8