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

• ChemBase编号: 738628
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2cc(C(=O)NCCc3c(OC)cccc3)ncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nccc(c1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-13-24(14-16(2)27-15)18-9-11-22-19(12-18)21(25)23-10-8-17-6-4-5-7-20(17)26-3/h4-7,9,11-12,15-16H,8,10,13-14H2,1-3H3,(H,23,25)/t15-,16+
• InChIKey: KPZSFVHRKDYERU-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.577871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7344813
• LogD (pH = 7.4): 2.79309
• Log P: 2.7938967
• 摩尔折射率: 105.6757 cm^3
• 极化性: 40.21169 Å^3
• 极化表面积: 63.69 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: 0.52
• LOG S: -2.34
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6