4-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methylpyridine

• ChemBase编号: 515289
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1nc(cn1CC1CN(c2cc(ncc2)C)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-13-8-16(5-6-17-13)20-7-3-4-14(9-20)10-21-11-15(12-22-2)18-19-21/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3
• InChIKey: QAMXNGHIWFIXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1367123
• LogD (pH = 7.4): 0.056569096
• Log P: 1.3112602
• 摩尔折射率: 97.4667 cm^3
• 极化性: 32.472874 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5