2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 612791
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H23N3O/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-22(14-16)19(23)18-13-20-10-11-21-18/h2-3,5,7,10-11,13,16H,4,6,8-9,12,14H2,1H3
• InChIKey: DTLFKIXWKMIXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9734452
• LogD (pH = 7.4): 2.9734454
• Log P: 2.9734454
• 摩尔折射率: 91.1958 cm^3
• 极化性: 34.820885 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4