1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 762083
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29FN2O/c1-16(24)22-12-9-20(10-13-22)23-11-3-5-18(15-23)8-7-17-4-2-6-19(21)14-17/h2,4,6,14,18,20H,3,5,7-13,15H2,1H3
• InChIKey: QEHZRGZRUBRVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[2-(3-fluorophenyl)ethyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.62729806
• LogD (pH = 7.4): 0.3450151
• Log P: 2.8248522
• 摩尔折射率: 95.8374 cm^3
• 极化性: 36.959743 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4