N-ethyl-4-[2-(2-hydroxyphenoxy)acetamido]piperidine-1-carboxamide

• ChemBase编号: 378450
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(N1CCC(NC(=O)COc2c(O)cccc2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)COc1ccccc1O
• InChI: InChI=1S/C16H23N3O4/c1-2-17-16(22)19-9-7-12(8-10-19)18-15(21)11-23-14-6-4-3-5-13(14)20/h3-6,12,20H,2,7-11H2,1H3,(H,17,22)(H,18,21)
• InChIKey: MUDOWBNJJJXJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[2-(2-hydroxyphenoxy)acetamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[2-(2-hydroxyphenoxy)acetamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[(2-hydroxyphenoxy)acetyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.925764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.092651375
• LogD (pH = 7.4): -0.09391888
• Log P: -0.09263506
• 摩尔折射率: 85.3499 cm^3
• 极化性: 32.899918 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.12
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5