3,3-dimethyl-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 432068
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O4/c1-13-14(10-18-24-13)15(21)20-5-4-17(22,16(2,3)11-20)12-19-6-8-23-9-7-19/h10,22H,4-9,11-12H2,1-3H3
• InChIKey: CLGDMSUWGPUVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-(5-methyl-1,2-oxazole-4-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(5-methylisoxazol-4-yl)carbonyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3980603
• LogD (pH = 7.4): -0.6746096
• Log P: -0.15100752
• 摩尔折射率: 90.9883 cm^3
• 极化性: 34.4606 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.43
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3