(1r,4r)-4-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide

• ChemBase编号: 324143
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(CC(OCC1)CCNC(=O)[C@@H]1CC[C@H](CC1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)NCCC1OCCN(C1)C(C)C
• InChI: InChI=1S/C17H32N2O2/c1-13(2)19-10-11-21-16(12-19)8-9-18-17(20)15-6-4-14(3)5-7-15/h13-16H,4-12H2,1-3H3,(H,18,20)/t14-,15-,16?
• InChIKey: AILQTOJUFMVGAU-MRJYIUEKSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-methylcyclohexane-1-carboxamide
• 别名: trans-N-[2-(4-isopropylmorpholin-2-yl)ethyl]-4-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.196741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.058899514
• LogD (pH = 7.4): 1.7774522
• Log P: 2.287163
• 摩尔折射率: 85.91 cm^3
• 极化性: 34.008545 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5