1-(2-phenylethyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 637708
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(noc1C(C)C)N1CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCC(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)21-23-22(24-27-21)26-15-11-20(16-26)19-9-13-25(14-10-19)12-8-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3
• InChIKey: ZMXAGSHTUBCVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 4-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1743219
• LogD (pH = 7.4): 2.4475121
• Log P: 4.5632844
• 摩尔折射率: 111.7455 cm^3
• 极化性: 41.858475 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.51
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6