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

• ChemBase编号: 834124
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c(nc1c1ccncc1)COc1cc(ccc1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1COc1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-16-4-3-5-19(14-16)27-15-20-23-21(17-6-10-22-11-7-17)24-26(20)18-8-12-25(2)13-9-18/h3-7,10-11,14,18H,8-9,12-13,15H2,1-2H3
• InChIKey: RFMWEFQXHDULPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methylphenoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(3-methylphenoxymethyl)-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-[(3-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)-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): -0.1351268
• LogD (pH = 7.4): 1.5798088
• Log P: 3.0248413
• 摩尔折射率: 128.2848 cm^3
• 极化性: 41.28216 Å^3
• 极化表面积: 56.07 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: 3.24
• LOG S: -3.61
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5