N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 362699
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C14H24N4O2/c1-17(14(19)13-9-15-16-10-13)11-12-3-5-18(6-4-12)7-8-20-2/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
• InChIKey: FHPGZUXOTGGZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.009393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0898898
• LogD (pH = 7.4): -1.4262358
• Log P: -0.25071922
• 摩尔折射率: 79.9298 cm^3
• 极化性: 29.89786 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6