1-[4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 488354
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O/c23-20(15-19-7-4-12-21-16-19)22-13-10-18(11-14-22)9-8-17-5-2-1-3-6-17/h1-7,12,16,18H,8-11,13-15H2
• InChIKey: LODGLMMWUGDLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1130238
• LogD (pH = 7.4): 3.192911
• Log P: 3.1940577
• 摩尔折射率: 92.8119 cm^3
• 极化性: 36.017986 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5