4-[2-(3-methoxyphenoxy)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 546705
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O4/c1-26-18-6-3-5-17(15-18)22-21(25)24-11-9-23(10-12-24)13-14-28-20-8-4-7-19(16-20)27-2/h3-8,15-16H,9-14H2,1-2H3,(H,22,25)
• InChIKey: HOIPCAIGLOFDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
• 别名: 4-[2-(3-methoxyphenoxy)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.992292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.384329
• LogD (pH = 7.4): 2.43894
• Log P: 2.5005894
• 摩尔折射率: 108.9198 cm^3
• 极化性: 41.659554 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.43
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7