3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 660581
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n12c(nnc1cccc2)C1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H29N5O3/c1-28-14-13-24-9-4-8-20(27,19(24)26)15-23-11-6-16(7-12-23)18-22-21-17-5-2-3-10-25(17)18/h2-3,5,10,16,27H,4,6-9,11-15H2,1H3
• InChIKey: UOCVXGHIUWZRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4457035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7763371
• LogD (pH = 7.4): -2.2461464
• Log P: -0.5161847
• 摩尔折射率: 108.6066 cm^3
• 极化性: 40.726982 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.74
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6