1-(carbamoylmethyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 393544
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(NCC(c1ccc(cc1)O)O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: OC(c1ccc(cc1)O)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H23N3O4/c17-15(22)10-19-7-5-12(6-8-19)16(23)18-9-14(21)11-1-3-13(20)4-2-11/h1-4,12,14,20-21H,5-10H2,(H2,17,22)(H,18,23)
• InChIKey: BETYPHKOSWUGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.4747925
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6942103
• LogD (pH = 7.4): -1.133386
• Log P: -0.85837287
• 摩尔折射率: 85.5517 cm^3
• 极化性: 33.21493 Å^3

Provided by Chembridge

• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4
• Log P: -1.26
• LOG S: -1.2