N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 564449
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O/c1-16-20(17(2)23-22-16)11-12-24(3)21(26)15-25-13-9-19(10-14-25)18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3,(H,22,23)
• InChIKey: DPCOYVFCFKCKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10387285
• LogD (pH = 7.4): 1.6412343
• Log P: 2.2280014
• 摩尔折射率: 107.2701 cm^3
• 极化性: 40.601994 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: 2.8
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6