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

• ChemBase编号: 416305
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1c(noc1C(C)C)N1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1noc(n1)C(C)C
• InChI: InChI=1S/C22H33N5O2/c1-17(2)21-23-22(24-29-21)27-11-9-19(20(28)16-27)26-14-12-25(13-15-26)10-8-18-6-4-3-5-7-18/h3-7,17,19-20,28H,8-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: UGFTUJJOFRRLRT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-isopropyl-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): 0.21006894
• LogD (pH = 7.4): 1.9761757
• Log P: 3.0014536
• 摩尔折射率: 116.6567 cm^3
• 极化性: 44.005856 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: 0.84
• LOG S: -1.82
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6