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

• ChemBase编号: 743151
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(cn(nc1)C)CN1CC(OCC1)CCNC(=O)[C@@H]1CC[C@H](CC1)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)NCCC1OCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-15-3-5-17(6-4-15)19(24)20-8-7-18-14-23(9-10-25-18)13-16-11-21-22(2)12-16/h11-12,15,17-18H,3-10,13-14H2,1-2H3,(H,20,24)/t15-,17-,18?
• InChIKey: XNRJJPYIYJXDOZ-PNQCFJQRSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-methyl-N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-methyl-N-(2-{4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)cyclohexane-1-carboxamide
• 别名: trans-4-methyl-N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.645731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7166071
• LogD (pH = 7.4): 1.6248281
• Log P: 1.6661131
• 摩尔折射率: 110.2586 cm^3
• 极化性: 38.489883 Å^3
• 极化表面积: 59.39 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: 0.83
• LOG S: -2.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6