4-(2-methoxyethyl)-N-[2-(3-methylphenoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 353021
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-17-6-5-7-18(16-17)27-20-9-4-3-8-19(20)22-21(25)24-12-10-23(11-13-24)14-15-26-2/h3-9,16H,10-15H2,1-2H3,(H,22,25)
• InChIKey: PLYJRCQFDCSQKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.75427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7612786
• LogD (pH = 7.4): 3.0281353
• Log P: 3.1386154
• 摩尔折射率: 107.7667 cm^3
• 极化性: 40.97421 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6