(3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 661395
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1c(noc1C1CC1)N1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C22H31N5O2/c28-20-16-27(22-23-21(29-24-22)18-6-7-18)11-9-19(20)26-14-12-25(13-15-26)10-8-17-4-2-1-3-5-17/h1-5,18-20,28H,6-16H2/t19-,20-/m1/s1
• InChIKey: KZAHYJZCBUZAOE-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)-1-piperazinyl]-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): -0.25357455
• LogD (pH = 7.4): 1.5125418
• Log P: 2.5377278
• 摩尔折射率: 114.8545 cm^3
• 极化性: 43.27999 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.04
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6