3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 577161
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)CCc1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O5/c1-29-20-6-8-21(24(28)26-12-2-3-13-26)22(17-20)31-19-10-14-25(15-11-19)23(27)9-7-18-5-4-16-30-18/h4-6,8,16-17,19H,2-3,7,9-15H2,1H3
• InChIKey: WMVQDQYIPHDHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-furyl)propanoyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7986411
• LogD (pH = 7.4): 1.7986413
• Log P: 1.7986413
• 摩尔折射率: 116.9873 cm^3
• 极化性: 44.69295 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.94
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6