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

• ChemBase编号: 765573
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29FN2O2/c1-16(25)23-13-10-19(11-14-23)21(26)24-12-4-5-17(15-24)8-9-18-6-2-3-7-20(18)22/h2-3,6-7,17,19H,4-5,8-15H2,1H3
• InChIKey: VNJNPIRXUDQEAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5115647
• LogD (pH = 7.4): 2.5115662
• Log P: 2.5115662
• 摩尔折射率: 100.3838 cm^3
• 极化性: 38.5005 Å^3
• 极化表面积: 40.62 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: 1.25
• LOG S: -3.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4