5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 405346
• 分子式: C15H25N3O5
• 平均质量: 327.3761
• 单一同位素质量: 327.17942092
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)cc(no1)O
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@H](C1)CO)C(=O)c1cc(no1)O
• InChI: InChI=1S/C15H25N3O5/c1-17(3-4-22-2)7-11-5-12(10-19)9-18(8-11)15(21)13-6-14(20)16-23-13/h6,11-12,19H,3-5,7-10H2,1-2H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: QPRRAWXDDQSPII-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-piperidinyl)carbonyl]-3-isoxazolol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -2.86
• LOG S: -0.46
• 极化表面积: 99.27 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 5.465599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1174862
• LogD (pH = 7.4): -1.8456
• Log P: -1.8496484
• 摩尔折射率: 86.059 cm^3
• 极化性: 32.246582 Å^3
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 7