1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 655121
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCc1nccnc1
• InChI: InChI=1S/C21H27N3O/c1-17-5-2-3-7-19(17)9-8-18-6-4-14-24(16-18)21(25)11-10-20-15-22-12-13-23-20/h2-3,5,7,12-13,15,18H,4,6,8-11,14,16H2,1H3
• InChIKey: SMJVUBBWOQBISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8862402
• LogD (pH = 7.4): 2.886245
• Log P: 2.886245
• 摩尔折射率: 99.7964 cm^3
• 极化性: 38.718185 Å^3
• 极化表面积: 46.09 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: 2.54
• LOG S: -4.21
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6