[3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol

• ChemBase编号: 759446
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c2n(nc1CN1CC(CC3CC3)(CO)CCC1)cccn2
• Canonical SMILES: OCC1(CCCN(C1)Cc1nn2c(n1)nccc2)CC1CC1
• InChI: InChI=1S/C16H23N5O/c22-12-16(9-13-3-4-13)5-1-7-20(11-16)10-14-18-15-17-6-2-8-21(15)19-14/h2,6,8,13,22H,1,3-5,7,9-12H2
• InChIKey: WJACUMXFGMTXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.07078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.846357
• LogD (pH = 7.4): 1.7762985
• Log P: 1.8201003
• 摩尔折射率: 96.3931 cm^3
• 极化性: 32.466972 Å^3
• 极化表面积: 66.55 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: 1.04
• LOG S: -1.28
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 5