2-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 769008
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-15-12-21-18(13-20-15)19(23)22-11-5-8-17(14-22)10-9-16-6-3-2-4-7-16/h2-4,6-7,12-13,17H,5,8-11,14H2,1H3
• InChIKey: MHAHROMEPZSHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[3-(2-phenylethyl)-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): 2.5913928
• LogD (pH = 7.4): 2.5913942
• Log P: 2.5913942
• 摩尔折射率: 90.7461 cm^3
• 极化性: 34.822018 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: 2.71
• LOG S: -4.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4