1-(furan-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 551558
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N2O4/c1-26-18-6-7-20(22(25)24-10-2-3-11-24)21(15-18)28-17-8-12-23(13-9-17)16-19-5-4-14-27-19/h4-7,14-15,17H,2-3,8-13,16H2,1H3
• InChIKey: YUCISIVIDNYLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2-furylmethyl)-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): -0.15982808
• LogD (pH = 7.4): 1.5831832
• Log P: 2.173219
• 摩尔折射率: 107.8518 cm^3
• 极化性: 41.303562 Å^3
• 极化表面积: 55.15 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: 2.51
• LOG S: -3.04
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5