N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 787844
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1ccc(cc1)CN1CCCCC1)C)C
• InChI: InChI=1S/C22H32N4O/c1-5-26-18(4)21(17(3)24-26)16(2)23-22(27)20-11-9-19(10-12-20)15-25-13-7-6-8-14-25/h9-12,16H,5-8,13-15H2,1-4H3,(H,23,27)
• InChIKey: RDIUMPKJJUYUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.902188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07963173
• LogD (pH = 7.4): 1.5392998
• Log P: 3.0959728
• 摩尔折射率: 123.1424 cm^3
• 极化性: 42.21407 Å^3
• 极化表面积: 50.16 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: 3.23
• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6