3-(3-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 471614
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O2/c1-31-24-10-3-2-9-23(24)28-16-14-27(15-17-28)22-8-5-13-29(19-22)25(30)12-11-20-6-4-7-21(26)18-20/h2-4,6-7,9-10,18,22H,5,8,11-17,19H2,1H3
• InChIKey: VGQKSMIURLIOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3-fluorophenyl)propanoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9713408
• LogD (pH = 7.4): 3.5827005
• Log P: 3.903452
• 摩尔折射率: 122.0407 cm^3
• 极化性: 46.60726 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: 3.08
• LOG S: -4.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5