1-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 489799
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1(ncc(c1)CNC(=O)CN1CCC(C(=O)N)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-2-1-3-16(8-15)24-11-13(10-22-24)9-21-17(25)12-23-6-4-14(5-7-23)18(20)26/h1-3,8,10-11,14H,4-7,9,12H2,(H2,20,26)(H,21,25)
• InChIKey: COVCMJDQFYKLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.537807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5261568
• LogD (pH = 7.4): 0.035305023
• Log P: 0.30404782
• 摩尔折射率: 96.1864 cm^3
• 极化性: 36.87799 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.22
• LOG S: -3.32
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6