3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol

• ChemBase编号: 629855
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c2n(nc1CN1CC(C(CN3CCOCC3)(CC1)O)(C)C)cccn2
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1nn2c(n1)nccc2)CN1CCOCC1
• InChI: InChI=1S/C18H28N6O2/c1-17(2)13-23(12-15-20-16-19-5-3-6-24(16)21-15)7-4-18(17,25)14-22-8-10-26-11-9-22/h3,5-6,25H,4,7-14H2,1-2H3
• InChIKey: YPDYGMPKHAVCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2916346
• LogD (pH = 7.4): -0.076185584
• Log P: 0.66347855
• 摩尔折射率: 111.1251 cm^3
• 极化性: 38.38076 Å^3
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -0.85
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 4