2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethan-1-one

• ChemBase编号: 492975
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(CC1)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-2-19-11-8-15(9-12-19)14-18(21)20-13-10-17(20)16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3
• InChIKey: GKQLJLOQRCUFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethanone
• 别名: 1-ethyl-4-[2-oxo-2-(2-phenyl-1-azetidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1026336
• LogD (pH = 7.4): 0.4676218
• Log P: 2.121774
• 摩尔折射率: 86.4885 cm^3
• 极化性: 33.716198 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: 2.66
• LOG S: -3.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4