3-[({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 575327
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(18-8-2-1-7-17(18)19-22-14-23-24-19)25-10-4-6-16(12-25)27-13-15-5-3-9-21-11-15/h1-3,5,7-9,11,14,16H,4,6,10,12-13H2,(H,22,23,24)
• InChIKey: NKKJIJFJLPYZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 8.823535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9598318
• LogD (pH = 7.4): 2.0040777
• Log P: 2.020684
• 摩尔折射率: 113.9128 cm^3
• 极化性: 39.06977 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.9
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5