2-(1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 543527
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nnn(c1)CC1CN(Cc2cocc2)CCC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCCN(C1)Cc1cocc1)(O)C
• InChI: InChI=1S/C16H24N4O2/c1-16(2,21)15-11-20(18-17-15)10-13-4-3-6-19(8-13)9-14-5-7-22-12-14/h5,7,11-13,21H,3-4,6,8-10H2,1-2H3
• InChIKey: NKJJBMQVYHVFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{[1-(3-furylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.692908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1224349
• LogD (pH = 7.4): 0.63337207
• Log P: 1.7295645
• 摩尔折射率: 96.1156 cm^3
• 极化性: 32.475414 Å^3
• 极化表面积: 67.32 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: 1
• Log P: 0.78
• LOG S: -1.08
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5