N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 459999
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(CC(C)(C)C)CC(OCC1)CCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCC1OCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)13-20-10-11-22-15(12-20)6-9-19-16(21)14-4-7-18-8-5-14/h4-5,7-8,15H,6,9-13H2,1-3H3,(H,19,21)
• InChIKey: XEFZPPZIDRNBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.173359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0061531
• LogD (pH = 7.4): 0.7478343
• Log P: 1.3720647
• 摩尔折射率: 87.6477 cm^3
• 极化性: 34.00904 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6