1-[(4,5-dimethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 602694
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1oc(c(c1)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H32N2O4/c1-17-14-21(29-18(17)2)16-25-12-8-19(9-13-25)30-23-15-20(28-3)6-7-22(23)24(27)26-10-4-5-11-26/h6-7,14-15,19H,4-5,8-13,16H2,1-3H3
• InChIKey: KSSKGJYBUNBVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-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): 0.383827
• LogD (pH = 7.4): 2.1516254
• Log P: 2.8862019
• 摩尔折射率: 118.0427 cm^3
• 极化性: 44.828716 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: 3.46
• LOG S: -4.38
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5