N-cyclopropyl-4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxamide

• ChemBase编号: 728987
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(C(=O)N(Cc2cc(ccc2)C)CC1)C)c1cc(C(=O)NC2CC2)ncc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)c1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N4O2/c1-15-4-3-5-17(12-15)14-25-10-11-26(16(2)22(25)28)19-8-9-23-20(13-19)21(27)24-18-6-7-18/h3-5,8-9,12-13,16,18H,6-7,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: MUPPOGQRUZNSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-[2-methyl-4-(3-methylbenzyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.676951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4921699
• LogD (pH = 7.4): 2.5421946
• Log P: 2.542875
• 摩尔折射率: 109.0229 cm^3
• 极化性: 41.085537 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5