2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 773734
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-23(14-17)20(24)19-13-21-16(2)12-22-19/h3-4,6,8,12-13,17H,5,7,9-11,14H2,1-2H3
• InChIKey: CJCHNZBTFRBXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({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): 3.104814
• LogD (pH = 7.4): 3.1048155
• Log P: 3.1048155
• 摩尔折射率: 95.7873 cm^3
• 极化性: 36.586994 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: 3.16
• LOG S: -5.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4