1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine

• ChemBase编号: 608087
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C(=O)N2CCN(CC3CN(CCC3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C19H33N5O/c1-4-7-24-16(2)18(13-20-24)19(25)23-11-9-22(10-12-23)15-17-6-5-8-21(3)14-17/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: BQBHUFMSBCUYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• 别名: 1-[(1-methyl-3-piperidinyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9972522
• LogD (pH = 7.4): -0.91977125
• Log P: 1.1540731
• 摩尔折射率: 114.4759 cm^3
• 极化性: 39.034294 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5