3-hydroxy-1-(2-methoxyethyl)-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one

• ChemBase编号: 747882
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n12c(nnc1C)CCN(CC1(C(=O)N(CCC1)CCOC)O)CC2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H27N5O3/c1-13-17-18-14-4-7-19(8-9-21(13)14)12-16(23)5-3-6-20(15(16)22)10-11-24-2/h23H,3-12H2,1-2H3
• InChIKey: GUJOXTNIWCZUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.278292
• LogD (pH = 7.4): -2.5037692
• Log P: -1.603857
• 摩尔折射率: 91.4535 cm^3
• 极化性: 34.465073 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.98
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5