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

• ChemBase编号: 553423
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: N1(c2c(F)cccc2)CCC(N2CCC(CCC(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H34FN3O/c24-21-5-1-2-6-22(21)26-17-11-20(12-18-26)25-15-9-19(10-16-25)7-8-23(28)27-13-3-4-14-27/h1-2,5-6,19-20H,3-4,7-18H2
• InChIKey: DEYBWWNEIOTKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4368722
• LogD (pH = 7.4): 0.61528313
• Log P: 3.0032854
• 摩尔折射率: 112.8687 cm^3
• 极化性: 42.97513 Å^3
• 极化表面积: 26.79 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: 3.03
• LOG S: -4.62
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5