1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 828441
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H31N5O/c1-17-7-4-5-9-20(17)26-13-11-25(12-14-26)19-8-6-10-27(16-19)22(28)21-15-18(2)23-24(21)3/h4-5,7,9,15,19H,6,8,10-14,16H2,1-3H3
• InChIKey: IGBQKYYAMOZYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49747467
• LogD (pH = 7.4): 2.1338081
• Log P: 2.4863398
• 摩尔折射率: 125.1223 cm^3
• 极化性: 42.64074 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3