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

• ChemBase编号: 406894
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H37N5O2/c1-16-20(17(2)24(3)23-16)15-25-11-7-19(8-12-25)26-10-5-6-18(14-26)21(27)22-9-13-28-4/h18-19H,5-15H2,1-4H3,(H,22,27)
• InChIKey: DFAMYAMAQMGEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(trimethylpyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5403323
• LogD (pH = 7.4): -2.4609222
• Log P: 0.2990163
• 摩尔折射率: 124.6867 cm^3
• 极化性: 43.53995 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.6
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7