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

• ChemBase编号: 624104
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C20H33N5O3/c1-16-12-22-25(13-16)15-19(26)23-9-5-18(6-10-23)24-8-3-4-17(14-24)20(27)21-7-11-28-2/h12-13,17-18H,3-11,14-15H2,1-2H3,(H,21,27)
• InChIKey: YLXLVHMHOLYFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7305863
• LogD (pH = 7.4): -2.4573722
• Log P: -0.34149775
• 摩尔折射率: 119.1442 cm^3
• 极化性: 41.572006 Å^3
• 极化表面积: 79.7 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: 0.3
• LOG S: -3.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7