[(3S,5R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 652447
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1c(N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)noc1C1CC1
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H28N4O3/c1-19(5-6-22-2)8-12-7-13(11-21)10-20(9-12)16-17-15(23-18-16)14-3-4-14/h12-14,21H,3-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SRDLQZOXKYSYEN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5333607
• LogD (pH = 7.4): -1.1065149
• Log P: 0.79280144
• 摩尔折射率: 90.4039 cm^3
• 极化性: 33.70157 Å^3
• 极化表面积: 74.86 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: -2.17
• LOG S: 0.49
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8