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

• ChemBase编号: 570630
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)Cc1ccn(c1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N3O4/c1-25-12-7-18(17-25)15-23(28)26-13-8-19(9-14-26)31-22-16-20(30-2)5-6-21(22)24(29)27-10-3-4-11-27/h5-7,12,16-17,19H,3-4,8-11,13-15H2,1-2H3
• InChIKey: DRWIRYWITGCFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7532935
• LogD (pH = 7.4): 1.7532936
• Log P: 1.7532936
• 摩尔折射率: 119.4969 cm^3
• 极化性: 45.437496 Å^3
• 极化表面积: 64.01 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: 2.96
• LOG S: -4.52
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5