3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenol

• ChemBase编号: 707053
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(oc(c2cc(cc(c2)CCC2NCCCC2)O)cc1)C(=O)N1CCCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(o1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N2O3/c25-19-14-16(6-7-18-5-1-2-10-23-18)13-17(15-19)20-8-9-21(27-20)22(26)24-11-3-4-12-24/h8-9,13-15,18,23,25H,1-7,10-12H2
• InChIKey: PUTOFIXNXHDQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)furan-2-yl]phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-[5-(pyrrolidin-1-ylcarbonyl)-2-furyl]phenol

理论计算性质

JChem

• Acid pKa: 9.528373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.023016239
• LogD (pH = 7.4): 0.5654245
• Log P: 2.3379815
• 摩尔折射率: 106.2725 cm^3
• 极化性: 41.840282 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.07
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5