N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 545035
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-17(2)23-25(18(16)3)15-21(26)22-11-13-24-12-7-10-20(14-24)19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-15H2,1-3H3,(H,22,26)
• InChIKey: NHYIXAAIKKUWHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2753913
• LogD (pH = 7.4): 1.4930878
• Log P: 2.507963
• 摩尔折射率: 117.275 cm^3
• 极化性: 40.523586 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: 3.08
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6