1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 763346
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(onc1C)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1c(C)noc1C)N1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-16-21(17(2)28-23-16)15-24-13-9-20(10-14-24)27-19-7-5-18(6-8-19)22(26)25-11-3-4-12-25/h5-8,20H,3-4,9-15H2,1-2H3
• InChIKey: NEZYBPYUUIEMRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38122034
• LogD (pH = 7.4): 1.3645934
• Log P: 1.9661206
• 摩尔折射率: 110.1809 cm^3
• 极化性: 41.424957 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5