2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 666898
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21FN4O2/c22-17-7-3-5-15(11-17)12-19-24-20(28-25-19)14-26-10-4-6-16(13-26)21(27)18-8-1-2-9-23-18/h1-3,5,7-9,11,16H,4,6,10,12-14H2
• InChIKey: XNQMHOPJIQHWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• 别名: (1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.381616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5918891
• LogD (pH = 7.4): 3.3209758
• Log P: 3.345834
• 摩尔折射率: 103.6226 cm^3
• 极化性: 38.915638 Å^3
• 极化表面积: 72.12 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6