N-[2-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)ethyl]acetamide

• ChemBase编号: 495574
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(C(=O)NCCNC(=O)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCCNC(=O)C
• InChI: InChI=1S/C16H24N4O3/c1-12-14(4-3-7-18-12)23-16(5-8-17-9-6-16)15(22)20-11-10-19-13(2)21/h3-4,7,17H,5-6,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: DDSQNOZDENHYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.746043
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0168796
• LogD (pH = 7.4): -3.6655958
• Log P: -1.4822428
• 摩尔折射率: 85.3491 cm^3
• 极化性: 33.531418 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.4
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6