[(3R,5R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 852650
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)noc1C1CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)c1noc(n1)C1CC1
• InChI: InChI=1S/C16H26N4O3/c21-11-13-7-12(8-19-3-5-22-6-4-19)9-20(10-13)16-17-15(23-18-16)14-1-2-14/h12-14,21H,1-11H2/t12-,13-/m1/s1
• InChIKey: AFAFLJBVXINLIG-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0015769
• LogD (pH = 7.4): 0.4387653
• Log P: 0.6212765
• 摩尔折射率: 88.4349 cm^3
• 极化性: 32.986145 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.74
• LOG S: 0.49
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5