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

• ChemBase编号: 605346
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: N1(C(=O)CCC2CCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C23H34FN3O/c24-20-8-10-21(11-9-20)25-14-16-26(17-15-25)22-6-3-13-27(18-22)23(28)12-7-19-4-1-2-5-19/h8-11,19,22H,1-7,12-18H2
• InChIKey: AVSXFMDPHSZNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9884516
• LogD (pH = 7.4): 3.6660714
• Log P: 4.084318
• 摩尔折射率: 112.0319 cm^3
• 极化性: 42.973717 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: 3.75
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5