[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 725215
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)noc(c1)C(C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H31N3O4/c1-13(2)17-8-16(19-25-17)18(23)21-10-14(7-15(11-21)12-22)9-20(3)5-6-24-4/h8,13-15,22H,5-7,9-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: UIPJCQYYTUJSIW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(5-isopropylisoxazol-3-yl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7298212
• LogD (pH = 7.4): -1.2423773
• Log P: 0.56052953
• 摩尔折射率: 97.6604 cm^3
• 极化性: 37.011105 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.83
• LOG S: -2.38
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8