4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 829095
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccc(cc2)F)O)oc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H25FN2O3/c22-17-5-3-16(4-6-17)21(26)9-13-24(14-10-21)20(25)19-8-7-18(27-19)15-23-11-1-2-12-23/h3-8,26H,1-2,9-15H2
• InChIKey: ABCMNLRIANQUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6619147
• LogD (pH = 7.4): 1.0879904
• Log P: 1.7076836
• 摩尔折射率: 101.7248 cm^3
• 极化性: 38.409096 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4