3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 464437
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H30N4O3/c26-12-4-7-18-15-24(9-8-19(18)25-10-13-27-14-11-25)16-20-22-23-21(28-20)17-5-2-1-3-6-17/h1-3,5-6,18-19,26H,4,7-16H2/t18-,19+/m1/s1
• InChIKey: YHYZTQAUIHSAST-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.618544
• LogD (pH = 7.4): -0.32237637
• Log P: 0.73410696
• 摩尔折射率: 120.0276 cm^3
• 极化性: 42.562767 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.27
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7