4-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 405326
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)NCc2cnccc2)NCCN(Cc2c(c(c(cc2)OC)C)OC)C1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCNC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-15-19(27-2)7-6-17(20(15)28-3)13-25-10-9-23-18(14-25)21(26)24-12-16-5-4-8-22-11-16/h4-8,11,18,23H,9-10,12-14H2,1-3H3,(H,24,26)
• InChIKey: UNEOSIHAIJPJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(2,4-dimethoxy-3-methylbenzyl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.856273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3510588
• LogD (pH = 7.4): 0.46680453
• Log P: 1.1902668
• 摩尔折射率: 108.3282 cm^3
• 极化性: 42.242493 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.46
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7