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

• ChemBase编号: 564387
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-5-1-6-18(10-17)25-14-22-23-15-25)24-9-3-7-19(12-24)27-13-16-4-2-8-21-11-16/h1-2,4-6,8,10-11,14-15,19H,3,7,9,12-13H2
• InChIKey: WWZCZQBRDDYQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9390566
• LogD (pH = 7.4): 0.9985137
• Log P: 0.9993408
• 摩尔折射率: 113.8048 cm^3
• 极化性: 39.069935 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.21
• LOG S: -2.04
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5