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

• ChemBase编号: 771534
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H29N5O/c1-17-6-3-4-8-19(17)25-14-12-24(13-15-25)18-7-5-11-26(16-18)21(27)20-9-10-22-23(20)2/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3
• InChIKey: SIQSLOBIBIVQLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3648641
• LogD (pH = 7.4): 2.001673
• Log P: 2.3549697
• 摩尔折射率: 120.5308 cm^3
• 极化性: 40.87934 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: 1.65
• LOG S: -3.91
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3