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

• ChemBase编号: 327945
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3onc(c3)CC)CC2)cc1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-2-18-15-21(28-23-18)16-24-13-9-20(10-14-24)27-19-7-5-17(6-8-19)22(26)25-11-3-4-12-25/h5-8,15,20H,2-4,9-14,16H2,1H3
• InChIKey: FXGCOPRBEXKKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-ethylisoxazol-5-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): 0.4253904
• LogD (pH = 7.4): 2.050005
• Log P: 2.3870962
• 摩尔折射率: 109.5356 cm^3
• 极化性: 41.501816 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6