N-[3-(2-methoxyethoxy)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 434772
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H29N3O3/c1-17-7-4-5-10-21(17)24-11-12-25(18(2)16-24)22(26)23-19-8-6-9-20(15-19)28-14-13-27-3/h4-10,15,18H,11-14,16H2,1-3H3,(H,23,26)
• InChIKey: MYIPOPZEODFUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyethoxy)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyethoxy)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• 别名: N-[3-(2-methoxyethoxy)phenyl]-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.96914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7800078
• LogD (pH = 7.4): 3.788245
• Log P: 3.7883523
• 摩尔折射率: 112.9064 cm^3
• 极化性: 42.371925 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.68
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6