N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 458235
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-14-10-15(2)24(22-14)13-19(25)21-18-4-3-9-23(12-18)11-16-5-7-17(20)8-6-16/h5-8,10,18H,3-4,9,11-13H2,1-2H3,(H,21,25)
• InChIKey: QSCKGDNDDQDSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.565643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76822674
• LogD (pH = 7.4): 2.2400134
• Log P: 2.439481
• 摩尔折射率: 112.1538 cm^3
• 极化性: 38.853775 Å^3
• 极化表面积: 50.16 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: 3.54
• LOG S: -4.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5