N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 833644
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)C)C1)CCc1ncccc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)CCc1ccccn1)(CO)C
• InChI: InChI=1S/C17H25N3O4/c1-17(11-21,12-22)19-16(24)13-5-6-15(23)20(10-13)9-7-14-4-2-3-8-18-14/h2-4,8,13,21-22H,5-7,9-12H2,1H3,(H,19,24)
• InChIKey: ZZRKSDBXUHSZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.889076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3745272
• LogD (pH = 7.4): -1.3311398
• Log P: -1.3305541
• 摩尔折射率: 88.0863 cm^3
• 极化性: 34.503796 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.1
• LOG S: -0.72
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7