3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 640135
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1([nH]c(nn1)CCC)NC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-2-7-16-19-17(22-21-16)20-18(24)23-11-6-10-15(12-23)25-13-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H2,19,20,21,22,24)
• InChIKey: IOOUOZQTOGEOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.668271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3407483
• LogD (pH = 7.4): 2.3210187
• Log P: 2.3413224
• 摩尔折射率: 98.5713 cm^3
• 极化性: 36.507664 Å^3
• 极化表面积: 83.14 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: 2.98
• LOG S: -4.25
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6