1-(2-fluorophenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 716718
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H30FN3O2/c1-2-17-31-22-9-5-7-20(18-22)25(30)29-12-6-8-21(19-29)27-13-15-28(16-14-27)24-11-4-3-10-23(24)26/h2-5,7,9-11,18,21H,1,6,8,12-17,19H2
• InChIKey: WHUOJVYBXJMAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6627316
• LogD (pH = 7.4): 4.0528407
• Log P: 4.2099676
• 摩尔折射率: 122.551 cm^3
• 极化性: 46.148518 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6