2-methoxy-1-(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 428137
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(C2N(C(=O)c3ccc(OC4CCN(C(=O)COC)CC4)cc3)CCC2)nonc1C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C22H28N4O5/c1-15-21(24-31-23-15)19-4-3-11-26(19)22(28)16-5-7-17(8-6-16)30-18-9-12-25(13-10-18)20(27)14-29-2/h5-8,18-19H,3-4,9-14H2,1-2H3
• InChIKey: GUCNDBNFKJLMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}phenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33706003
• LogD (pH = 7.4): 0.3370601
• Log P: 0.3370601
• 摩尔折射率: 113.9075 cm^3
• 极化性: 42.94001 Å^3
• 极化表面积: 98.0 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: 0.86
• LOG S: -2.37
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5