[(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 441323
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)c(onc1C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4/c1-12-16(13(2)24-18-12)17(22)20-9-14(7-15(10-20)11-21)8-19-3-5-23-6-4-19/h14-15,21H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: KBVCKECCYYIWCX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.426043
• LogD (pH = 7.4): -0.9540611
• Log P: -0.75297076
• 摩尔折射率: 91.6593 cm^3
• 极化性: 34.384174 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.42
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4