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

• ChemBase编号: 841814
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)C(c2nonc2C)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C22H28N4O5/c1-14-21(24-31-23-14)18-5-4-10-26(18)22(28)16-6-7-19(20(13-16)29-3)30-17-8-11-25(12-9-17)15(2)27/h6-7,13,17-18H,4-5,8-12H2,1-3H3
• InChIKey: RHBTVXCUOBWZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.926075 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35351023
• LogD (pH = 7.4): 0.35351038
• Log P: 0.35351038
• 摩尔折射率: 113.9173 cm^3

Provided by Chembridge

• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.51