3-hydroxy-1-(2-methoxyethyl)-3-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 525354
• 分子式: C19H29N7O3
• 平均质量: 403.47866
• 单一同位素质量: 403.23318782
• SMILES: n12c(ncn2)nc(cc1N1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1)C
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C19H29N7O3/c1-15-12-16(26-18(22-15)20-14-21-26)24-8-6-23(7-9-24)13-19(28)4-3-5-25(17(19)27)10-11-29-2/h12,14,28H,3-11,13H2,1-2H3
• InChIKey: HNBLMUHOQXBJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442112
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9207168
• LogD (pH = 7.4): -1.1683539
• Log P: -0.5365958
• 摩尔折射率: 120.2154 cm^3
• 极化性: 41.021137 Å^3
• 极化表面积: 99.33 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: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.74
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 6