4-(4-fluorophenoxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 487325
• 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)Oc2ccc(F)cc2)oc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H25FN2O3/c22-16-3-5-17(6-4-16)26-18-9-13-24(14-10-18)21(25)20-8-7-19(27-20)15-23-11-1-2-12-23/h3-8,18H,1-2,9-15H2
• InChIKey: HBEXVUDASSVPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(4-fluorophenoxy)-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.023991175
• LogD (pH = 7.4): 1.7738972
• Log P: 2.3935933
• 摩尔折射率: 101.4825 cm^3
• 极化性: 38.470123 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5