1-(furan-3-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 352104
• 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(Cc2cocc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cocc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N2O4/c1-26-19-4-5-20(22(25)24-9-2-3-10-24)21(14-19)28-18-6-11-23(12-7-18)15-17-8-13-27-16-17/h4-5,8,13-14,16,18H,2-3,6-7,9-12,15H2,1H3
• InChIKey: AAFUWAPDWCATMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-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): -0.039908696
• LogD (pH = 7.4): 1.6946062
• Log P: 2.253218
• 摩尔折射率: 107.9743 cm^3
• 极化性: 41.302807 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: -2.62
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5