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

• ChemBase编号: 582331
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)onc(c1)CC
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1onc(c1)CC)C
• InChI: InChI=1S/C17H29N3O4/c1-4-15-8-16(24-18-15)17(22)20-10-13(7-14(11-20)12-21)9-19(2)5-6-23-3/h8,13-14,21H,4-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: XULYYWWUZZENME-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-1-[(3-ethylisoxazol-5-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): -3.4508219
• LogD (pH = 7.4): -1.963377
• Log P: -0.16047019
• 摩尔折射率: 92.983 cm^3
• 极化性: 35.176422 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: -2.38
• LOG S: -2.48
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8