[5-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 515547
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)CO)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O5/c1-28-18-6-7-21(23(27)25-10-2-3-11-25)22(14-18)30-17-8-12-24(13-9-17)15-19-4-5-20(16-26)29-19/h4-7,14,17,26H,2-3,8-13,15-16H2,1H3
• InChIKey: IRRWPFNRHNMMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8274375
• LogD (pH = 7.4): 0.86932427
• Log P: 1.3258704
• 摩尔折射率: 114.5452 cm^3
• 极化性: 43.774956 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.67
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6