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

• ChemBase编号: 677921
• 分子式: C25H29FN2O2
• 平均质量: 408.5083632
• 单一同位素质量: 408.2213064
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C25H29FN2O2/c26-21-10-8-20(9-11-21)22-5-1-2-6-23(22)25(30)28-17-13-19(14-18-28)7-12-24(29)27-15-3-4-16-27/h1-2,5-6,8-11,19H,3-4,7,12-18H2
• InChIKey: PJLCHNVVNJWBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-fluorophenyl)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(4-fluorophenyl)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(4'-fluoro-2-biphenylyl)carbonyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.813653
• LogD (pH = 7.4): 3.8136532
• Log P: 3.8136532
• 摩尔折射率: 116.997 cm^3
• 极化性: 45.60443 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5