4-[1-(1-methylpiperidin-4-yl)-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 647273
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c(nc1c1ccncc1)CCOc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCOc1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-25-14-9-18(10-15-25)26-20(11-16-27-19-5-3-2-4-6-19)23-21(24-26)17-7-12-22-13-8-17/h2-8,12-13,18H,9-11,14-16H2,1H3
• InChIKey: JCYLLFJMHFAMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methylpiperidin-4-yl)-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(1-methylpiperidin-4-yl)-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(1-methylpiperidin-4-yl)-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4588179
• LogD (pH = 7.4): 1.249784
• Log P: 2.7158148
• 摩尔折射率: 127.943 cm^3
• 极化性: 41.28187 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.47
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6