4-(2-hydroxyethyl)-N-[4-(3-methoxyphenoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 717597
• 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)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-18-3-2-4-19(15-18)27-17-7-5-16(6-8-17)21-20(25)23-11-9-22(10-12-23)13-14-24/h2-8,15,24H,9-14H2,1H3,(H,21,25)
• InChIKey: YVOQJCMMOSZZLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.863887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.465837
• LogD (pH = 7.4): 1.7182937
• Log P: 1.8243963
• 摩尔折射率: 104.4375 cm^3
• 极化性: 39.818165 Å^3

Provided by Chembridge

• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.08