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

• ChemBase编号: 666426
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN2O/c1-16(24)22-13-10-19(11-14-22)23-12-4-5-17(15-23)8-9-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-15H2,1H3
• InChIKey: ZRLJSBWBFDHESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[2-(2-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): -0.61673784
• LogD (pH = 7.4): 0.42672655
• Log P: 2.8248522
• 摩尔折射率: 95.8374 cm^3
• 极化性: 36.96112 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: -3.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4