2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 486238
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H23N3O3/c1-17-14-26-22(15-25-17)24(29)27-13-5-6-19(16-27)23(28)18-9-11-21(12-10-18)30-20-7-3-2-4-8-20/h2-4,7-12,14-15,19H,5-6,13,16H2,1H3
• InChIKey: XKYPLESTNRBICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrazine
• 别名: {1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.497286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8366568
• LogD (pH = 7.4): 2.8366582
• Log P: 2.8366582
• 摩尔折射率: 113.1213 cm^3
• 极化性: 43.434437 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.89
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5