N-[(1-benzylpiperidin-4-yl)methyl]-3-ethyl-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 525904
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-3-19-18(13-21-22-19)20(25)23(2)14-17-9-11-24(12-10-17)15-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: ODUHQLSABSPERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-3-ethyl-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-3-ethyl-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-3-ethyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.554088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5757374
• LogD (pH = 7.4): 1.0234144
• Log P: 2.6192083
• 摩尔折射率: 102.7173 cm^3
• 极化性: 38.701767 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6