1-(4-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 685581
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O3/c1-28-16-20-8-9-21(29-20)22(27)26-10-2-3-19(15-26)25-13-11-24(12-14-25)18-6-4-17(23)5-7-18/h4-9,19H,2-3,10-16H2,1H3
• InChIKey: QAZWPSAQBZDDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[5-(methoxymethyl)-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): 0.8157806
• LogD (pH = 7.4): 2.2899485
• Log P: 2.4924135
• 摩尔折射率: 110.7606 cm^3
• 极化性: 41.473034 Å^3
• 极化表面积: 49.16 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: 1.94
• LOG S: -3.71
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4