4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 684692
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)NCCC2CN(C3CCOCC3)CCO2)c(ccnc1)C
• Canonical SMILES: O=C(c1cnccc1C)NCCC1OCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-2-6-19-12-17(14)18(22)20-7-3-16-13-21(8-11-24-16)15-4-9-23-10-5-15/h2,6,12,15-16H,3-5,7-11,13H2,1H3,(H,20,22)
• InChIKey: BRUOBMYXCVVYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• 别名: 4-methyl-N-{2-[4-(tetrahydro-2H-pyran-4-yl)morpholin-2-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.168954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2618778
• LogD (pH = 7.4): -0.45423016
• Log P: 0.22436811
• 摩尔折射率: 93.0221 cm^3
• 极化性: 35.751324 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5