3-hydroxy-1-(2-methoxyethyl)-3-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)piperidin-2-one

• ChemBase编号: 418861
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: n1c(noc1C1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1)C(C)C
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O4/c1-14(2)16-20-17(27-21-16)15-5-9-22(10-6-15)13-19(25)7-4-8-23(18(19)24)11-12-26-3/h14-15,25H,4-13H2,1-3H3
• InChIKey: CKZLMFRVGIAGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9615383
• LogD (pH = 7.4): -0.18773547
• Log P: 0.98482907
• 摩尔折射率: 102.9539 cm^3
• 极化性: 39.24015 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.44
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7