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

• ChemBase编号: 638459
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(c(nc1c1ccncc1)COCC1OCCCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1COCC1CCCCO1)c1ccncc1
• InChI: InChI=1S/C20H29N5O2/c1-24-11-7-17(8-12-24)25-19(15-26-14-18-4-2-3-13-27-18)22-20(23-25)16-5-9-21-10-6-16/h5-6,9-10,17-18H,2-4,7-8,11-15H2,1H3
• InChIKey: JJBHTFOZPILEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methylpiperidin-4-yl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(1-methylpiperidin-4-yl)-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 4-{1-(1-methylpiperidin-4-yl)-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6159142
• LogD (pH = 7.4): 0.09892381
• Log P: 1.5442824
• 摩尔折射率: 126.5906 cm^3
• 极化性: 40.943874 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.4
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6