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

• ChemBase编号: 852786
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(16-6-8-18(9-7-16)25-14-22-23-15-25)24-11-3-5-19(12-24)27-13-17-4-1-2-10-21-17/h1-2,4,6-10,14-15,19H,3,5,11-13H2
• InChIKey: VEKGDEPNZHZBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0725373
• LogD (pH = 7.4): 1.0807074
• Log P: 1.0808127
• 摩尔折射率: 113.2826 cm^3
• 极化性: 39.070663 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: 0.4
• LOG S: -0.89
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5