1-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 849803
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H35N3O3/c1-17(23-11-3-2-4-12-23)20-5-6-21(28-20)22(27)25-13-7-18(8-14-25)24-15-9-19(26)10-16-24/h5-6,17-19,26H,2-4,7-16H2,1H3
• InChIKey: WPCQWXVTLFEMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{5-[1-(1-piperidinyl)ethyl]-2-furoyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8620014
• LogD (pH = 7.4): -1.4777613
• Log P: 0.80468965
• 摩尔折射率: 111.4771 cm^3
• 极化性: 42.82593 Å^3
• 极化表面积: 60.16 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: 1.04
• LOG S: -2.93
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4