(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

• ChemBase编号: 432923
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1c1ccccc1)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-21-9-11-22(12-10-21)15-7-8-23(13-16(15)24)18-19-17(25-20-18)14-5-3-2-4-6-14/h2-6,15-16,24H,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: JUGZECTXCNBDTM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9819843
• LogD (pH = 7.4): 0.79269624
• Log P: 1.6465027
• 摩尔折射率: 108.7486 cm^3
• 极化性: 37.479958 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -0.87
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3