1-(4-fluorophenyl)-4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 473285
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-27-20-9-8-19(28-20)21(26)25-10-2-3-18(15-25)24-13-11-23(12-14-24)17-6-4-16(22)5-7-17/h4-9,18H,2-3,10-15H2,1H3
• InChIKey: PFUHMDNXDJTPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[1-(5-methoxy-2-furoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9434165
• LogD (pH = 7.4): 2.4226017
• Log P: 2.6282554
• 摩尔折射率: 105.0325 cm^3
• 极化性: 39.63246 Å^3
• 极化表面积: 49.16 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 3