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

• ChemBase编号: 489180
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(on1)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
• InChI: InChI=1S/C20H29N5O2/c1-16-21-20(22-27-16)25-10-8-18(19(26)15-25)24-13-11-23(12-14-24)9-7-17-5-3-2-4-6-17/h2-6,18-19,26H,7-15H2,1H3/t18-,19-/m1/s1
• InChIKey: IWDSNJGLISTZDZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-methyl-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): -1.0338011
• LogD (pH = 7.4): 0.7322654
• Log P: 1.7579316
• 摩尔折射率: 107.4553 cm^3
• 极化性: 40.32694 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.87
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5