1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 794211
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H22FN5O2/c23-20-4-2-1-3-17(20)12-27-13-18(7-10-21(27)29)22(30)25-11-16-5-8-19(9-6-16)28-15-24-14-26-28/h1-6,8-9,14-15,18H,7,10-13H2,(H,25,30)
• InChIKey: DARWPXKGALMPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.619439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.87487
• LogD (pH = 7.4): 1.8749666
• Log P: 1.8749679
• 摩尔折射率: 111.5378 cm^3
• 极化性: 42.201523 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6