(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide

• ChemBase编号: 6355
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C(=O)(N1CCOCC1)N[C@@H](CC1CCCCC1)C(=O)NC1(CCN(CC1)C)C#N
• Canonical SMILES: N#CC1(CCN(CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
• InChIKey: IRSOCWQJNYLTDD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide
• IUPAC传统名: (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanamide
• 别名: N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

登记号

• PubChem SID: 162103441
• PubChem CID: 9887557

理论计算性质

JChem

• Acid pKa: 8.492196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.481593
• LogD (pH = 7.4): 0.08540955
• Log P: 0.2127772
• 摩尔折射率: 110.4338 cm^3
• 极化性: 42.8723 Å^3
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -2.78
• 溶解度: 6.78e-01 g/l

详细说明

DrugBank - DB08752

Drug information: experimental