1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 838751
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccnc(n1)CC
• InChI: InChI=1S/C21H35N5O2/c1-3-20-22-9-6-18(24-20)16-25-12-7-19(8-13-25)26-11-4-5-17(15-26)21(27)23-10-14-28-2/h6,9,17,19H,3-5,7-8,10-16H2,1-2H3,(H,23,27)
• InChIKey: OESPGPWCHLFIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(2-ethylpyrimidin-4-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8091955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.017407
• LogD (pH = 7.4): -1.7773527
• Log P: 0.8574964
• 摩尔折射率: 111.4355 cm^3
• 极化性: 43.263496 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.38
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8