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

• ChemBase编号: 862266
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: N1(C2CCN(c3c(F)cccc3)CC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H34FN3O/c24-21-7-1-2-8-22(21)25-16-11-20(12-17-25)27-15-5-6-19(18-27)9-10-23(28)26-13-3-4-14-26/h1-2,7-8,19-20H,3-6,9-18H2
• InChIKey: RHACVCOQUXTFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(2-fluorophenyl)-3-[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): -0.31926262
• LogD (pH = 7.4): 0.9150922
• Log P: 3.0812392
• 摩尔折射率: 112.7917 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: -4.63
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5