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

• ChemBase编号: 693377
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(F)ccc2)CC1)CC(O)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)Nc1cccc(c1)F)O
• InChI: InChI=1S/C18H24FN5O2/c1-13(25)9-17-12-24(22-21-17)11-14-5-7-23(8-6-14)18(26)20-16-4-2-3-15(19)10-16/h2-4,10,12-14,25H,5-9,11H2,1H3,(H,20,26)
• InChIKey: KGQLRYUMHIKMLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.874215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.752638
• LogD (pH = 7.4): 1.7526406
• Log P: 1.752642
• 摩尔折射率: 108.6188 cm^3
• 极化性: 36.068317 Å^3
• 极化表面积: 83.28 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: 0.33
• LOG S: -3.43
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5