N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 706718
• 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(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H33N5O/c1-3-16-13-22-15(2)23-20(16)25-11-8-19(9-12-25)26-10-4-5-17(14-26)21(27)24-18-6-7-18/h13,17-19H,3-12,14H2,1-2H3,(H,24,27)
• InChIKey: BTZPNRNXLQJPDQ-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-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5-ethyl-2-methylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.54928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6544133
• LogD (pH = 7.4): 0.32455328
• Log P: 2.4211102
• 摩尔折射率: 109.3401 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: 1.52
• LOG S: -3.21
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5