4-(2-hydroxyethyl)-N-[2-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 682693
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CCN(CC1)CCO)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Nc1ccccc1Oc1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-26-18-8-4-5-9-19(18)27-17-7-3-2-6-16(17)21-20(25)23-12-10-22(11-13-23)14-15-24/h2-9,24H,10-15H2,1H3,(H,21,25)
• InChIKey: DLUBEOBZGYUQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5080465
• LogD (pH = 7.4): 1.7275475
• Log P: 1.8243963
• 摩尔折射率: 104.4375 cm^3
• 极化性: 39.821617 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6