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

• ChemBase编号: 760007
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29FN2O2/c1-16(25)23-12-9-19(10-13-23)21(26)24-11-3-5-18(15-24)8-7-17-4-2-6-20(22)14-17/h2,4,6,14,18-19H,3,5,7-13,15H2,1H3
• InChIKey: ZIGYRBOTWUMABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-[2-(3-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: 38.49914 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: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4