2-phenyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 547157
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(C1CN(CCc2ncccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O/c23-20(15-17-7-2-1-3-8-17)18-9-6-13-22(16-18)14-11-19-10-4-5-12-21-19/h1-5,7-8,10,12,18H,6,9,11,13-16H2
• InChIKey: ADIVSKUEMRIXSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4018545
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65989524
• LogD (pH = 7.4): 2.434612
• Log P: 3.4084382
• 摩尔折射率: 93.1219 cm^3
• 极化性: 36.42012 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.35
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6