2-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 562903
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H23N3O2/c1-24-17-8-6-15(7-9-17)4-5-16-3-2-12-22(14-16)19(23)18-13-20-10-11-21-18/h6-11,13,16H,2-5,12,14H2,1H3
• InChIKey: WLJFCOXBAWXSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3023524
• LogD (pH = 7.4): 2.3023527
• Log P: 2.3023527
• 摩尔折射率: 92.6178 cm^3
• 极化性: 35.572495 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: 2.13
• LOG S: -3.71
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4