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

• ChemBase编号: 843948
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O/c22-19(13-16-5-2-1-3-6-16)18-7-4-12-21(15-18)14-17-8-10-20-11-9-17/h1-3,5-6,8-11,18H,4,7,12-15H2
• InChIKey: BTVBNCRNMUBMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethanone
• 别名: 2-phenyl-1-[1-(4-pyridinylmethyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.401734
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5924128
• LogD (pH = 7.4): 2.3611724
• Log P: 3.0899537
• 摩尔折射率: 88.9447 cm^3
• 极化性: 34.64961 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -0.86
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5