4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

• ChemBase编号: 471290
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2nnc(o2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nnc(o1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O4/c1-15-22-23-20(28-15)14-24-11-7-16(8-12-24)29-19-13-17(27-2)5-6-18(19)21(26)25-9-3-4-10-25/h5-6,13,16H,3-4,7-12,14H2,1-2H3
• InChIKey: OZIGFBCEOSYMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7394547
• LogD (pH = 7.4): 0.24037623
• Log P: 0.29064333
• 摩尔折射率: 110.1542 cm^3
• 极化性: 41.35021 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.51
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6