2-(methylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 712495
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(N1CCOCC1)(CNC(=O)CNC)c1ncccc1
• Canonical SMILES: CNCC(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C14H22N4O2/c1-15-11-14(19)17-10-13(12-4-2-3-5-16-12)18-6-8-20-9-7-18/h2-5,13,15H,6-11H2,1H3,(H,17,19)
• InChIKey: UYJAPVSAZBUHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(methylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• 别名: N~2~-methyl-N~1~-(2-morpholin-4-yl-2-pyridin-2-ylethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.296378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7662427
• LogD (pH = 7.4): -2.1138465
• Log P: -0.6977888
• 摩尔折射率: 76.2693 cm^3
• 极化性: 30.229053 Å^3
• 极化表面积: 66.49 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: 2
• Log P: -1.95
• LOG S: 0.42
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6