(5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 569643
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N3O4/c25-15-18-5-6-19(28-18)21(27)23-12-7-17(8-13-23)24-11-3-4-16(14-24)20(26)22-9-1-2-10-22/h5-6,16-17,25H,1-4,7-15H2
• InChIKey: YBCNYWGXZSIMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• 别名: (5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.641072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.567035
• LogD (pH = 7.4): -2.1969619
• Log P: -0.21383254
• 摩尔折射率: 106.8497 cm^3
• 极化性: 40.702835 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.61
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4