N-ethyl-5-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 484029
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O/c1-4-23(19(25)18-13-15(2)20-21-18)14-16-5-11-24(12-6-16)17-7-9-22(3)10-8-17/h13,16-17H,4-12,14H2,1-3H3,(H,20,21)
• InChIKey: JLNWAYLDMLCNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.959801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0528703
• LogD (pH = 7.4): -1.7261093
• Log P: 0.6662453
• 摩尔折射率: 103.8637 cm^3
• 极化性: 39.118774 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4