2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 775351
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-12-22-19(13-21-15)20(24)23-10-4-6-17(14-23)9-8-16-5-3-7-18(11-16)25-2/h3,5,7,11-13,17H,4,6,8-10,14H2,1-2H3
• InChIKey: FFKLOTSIFGWNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4337213
• LogD (pH = 7.4): 2.433723
• Log P: 2.433723
• 摩尔折射率: 97.2093 cm^3
• 极化性: 37.337917 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4