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

• ChemBase编号: 542753
• 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)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C21H27N3O3/c1-26-16-15-23-11-13-24(14-12-23)21(25)22-18-9-7-17(8-10-18)19-5-3-4-6-20(19)27-2/h3-10H,11-16H2,1-2H3,(H,22,25)
• InChIKey: CTADIHJOPJWHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-[4-(2-methoxyphenyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-[4-(2-methoxyphenyl)phenyl]piperazine-1-carboxamide
• 别名: N-(2'-methoxybiphenyl-4-yl)-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2079504
• LogD (pH = 7.4): 2.4969287
• Log P: 2.614461
• 摩尔折射率: 108.0841 cm^3
• 极化性: 42.35472 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: 2.27
• LOG S: -3.83
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6