1-(3,3-diphenylpiperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 760044
• 分子式: C24H24N2O
• 平均质量: 356.46016
• 单一同位素质量: 356.1888634
• SMILES: N1(C(=O)Cc2cnccc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C24H24N2O/c27-23(17-20-9-7-15-25-18-20)26-16-8-14-24(19-26,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-7,9-13,15,18H,8,14,16-17,19H2
• InChIKey: KAJRAOLLUREYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.813645
• LogD (pH = 7.4): 3.893532
• Log P: 3.8946788
• 摩尔折射率: 118.5204 cm^3
• 极化性: 42.027603 Å^3
• 极化表面积: 33.2 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: 3.98
• LOG S: -4.07
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4