N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 478480
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H33N5O/c1-3-16-14-22-15(2)23-20(16)26-12-8-19(9-13-26)25-10-6-17(7-11-25)21(27)24-18-4-5-18/h14,17-19H,3-13H2,1-2H3,(H,24,27)
• InChIKey: DSQZDCDLGUYTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(5-ethyl-2-methylpyrimidin-4-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.765871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7272577
• LogD (pH = 7.4): 0.37263122
• Log P: 2.2751706
• 摩尔折射率: 109.4941 cm^3
• 极化性: 41.376 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5