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

• ChemBase编号: 658683
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2cc(C(=O)NCCN(CC)CC)ncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(CCNC(=O)c1nccc(c1)N1C[C@H](C)O[C@@H](C1)C)CC
• InChI: InChI=1S/C18H30N4O2/c1-5-21(6-2)10-9-20-18(23)17-11-16(7-8-19-17)22-12-14(3)24-15(4)13-22/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3,(H,20,23)/t14-,15+
• InChIKey: ZAFDLJFVUHHREF-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6098938
• LogD (pH = 7.4): 0.021834528
• Log P: 1.670694
• 摩尔折射率: 97.3612 cm^3
• 极化性: 36.99314 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.71
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7