5-methyl-5-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 371487
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1ncccc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)(C)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-19(16-7-3-2-4-8-16)12-10-18(22)21(15-19)14-11-17-9-5-6-13-20-17/h2-9,13H,10-12,14-15H2,1H3
• InChIKey: ABQQNFKLGPLGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(2-pyridin-2-ylethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7467256
• LogD (pH = 7.4): 2.790114
• Log P: 2.7906983
• 摩尔折射率: 87.3532 cm^3
• 极化性: 34.250698 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: 3.01
• LOG S: -3.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4