N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 350672
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-17-18(2)24-26(19(17)3)16-22(27)23-12-9-20-10-13-25(14-11-20)15-21-7-5-4-6-8-21/h4-8,20H,9-16H2,1-3H3,(H,23,27)
• InChIKey: LNAKFWWPYMUTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.524568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6294093
• LogD (pH = 7.4): 0.7595088
• Log P: 2.7186704
• 摩尔折射率: 122.107 cm^3
• 极化性: 42.44357 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7