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

• ChemBase编号: 346800
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)C(c2nonc2C)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C21H28N4O4/c1-14-20(23-29-22-14)17-5-4-10-25(17)21(26)15-6-7-18(19(13-15)27-3)28-16-8-11-24(2)12-9-16/h6-7,13,16-17H,4-5,8-12H2,1-3H3
• InChIKey: TWAJLXKMHAFGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7028357
• LogD (pH = 7.4): 0.05682767
• Log P: 1.126616
• 摩尔折射率: 109.6461 cm^3
• 极化性: 41.353 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.41
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4