1-(carbamoylmethyl)-N-[(2,4-dihydroxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 537106
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(NCc1c(cc(cc1)O)O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc(cc1O)O
• InChI: InChI=1S/C15H21N3O4/c16-14(21)9-18-5-3-10(4-6-18)15(22)17-8-11-1-2-12(19)7-13(11)20/h1-2,7,10,19-20H,3-6,8-9H2,(H2,16,21)(H,17,22)
• InChIKey: UKOFYZQHOPEHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2,4-dihydroxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2,4-dihydroxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2,4-dihydroxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.07959
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.367314
• LogD (pH = 7.4): -0.81186634
• Log P: -0.6521902
• 摩尔折射率: 81.5701 cm^3
• 极化性: 31.36938 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 4
• Log P: -1.43
• LOG S: -0.95
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5