4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 775671
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2cc(C(=O)NCc3c(OC)cccc3)ncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1nccc(c1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-12-23(13-15(2)26-14)17-8-9-21-18(10-17)20(24)22-11-16-6-4-5-7-19(16)25-3/h4-10,14-15H,11-13H2,1-3H3,(H,22,24)/t14-,15+
• InChIKey: CXMLNTWALHFBGL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(2-methoxybenzyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.495243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4469945
• LogD (pH = 7.4): 2.5044458
• Log P: 2.5052354
• 摩尔折射率: 100.9207 cm^3
• 极化性: 38.370125 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5