N-[(3-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-N-(propan-2-yl)pyrazine-2-carboxamide

• ChemBase编号: 318115
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1nccnc1C(=O)N1CCCCC1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)26(15-18-9-7-8-17(3)14-18)22(28)20-19(23-10-11-24-20)21(27)25-12-5-4-6-13-25/h7-11,14,16H,4-6,12-13,15H2,1-3H3
• InChIKey: ZIFBQXNCDNKMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-N-(propan-2-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.76723
• LogD (pH = 7.4): 2.76723
• Log P: 2.76723
• 摩尔折射率: 109.707 cm^3
• 极化性: 41.422264 Å^3
• 极化表面积: 66.4 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: 2.09
• LOG S: -3.76
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5