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

• ChemBase编号: 505894
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N5O2/c1-2-6-21-23-22(24-29-21)27-12-10-19(20(28)17-27)26-15-13-25(14-16-26)11-9-18-7-4-3-5-8-18/h3-5,7-8,19-20,28H,2,6,9-17H2,1H3/t19-,20-/m1/s1
• InChIKey: BTZGCVMXHHAXQU-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-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-(5-propyl-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): 0.11151515
• LogD (pH = 7.4): 1.8776062
• Log P: 2.903036
• 摩尔折射率: 116.6832 cm^3
• 极化性: 44.00607 Å^3
• 极化表面积: 68.87 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.98
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7