5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 398162
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2ncc(C(=O)N3CC(COc4ccc(cc4)C)CCC3)cc2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O2/c1-16-4-7-19(8-5-16)28-13-17-3-2-10-25(12-17)21(27)18-6-9-20(22-11-18)26-14-23-24-15-26/h4-9,11,14-15,17H,2-3,10,12-13H2,1H3
• InChIKey: TVDJJTOQBQQSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1181169
• LogD (pH = 7.4): 2.1185212
• Log P: 2.1185262
• 摩尔折射率: 118.9956 cm^3
• 极化性: 40.16407 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: 1.12
• LOG S: -2.91
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5