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

• ChemBase编号: 746025
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-6-17-13-18(22(3)20-17)19(25)24-11-9-23(10-12-24)15-16-7-5-8-21(2)14-16/h13,16H,4-12,14-15H2,1-3H3
• InChIKey: VPPJIPHUBCBPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• 别名: 1-[(1-methyl-3-piperidinyl)methyl]-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8778012
• LogD (pH = 7.4): -0.8019893
• Log P: 1.2716572
• 摩尔折射率: 113.7505 cm^3
• 极化性: 39.03391 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: 0.45
• LOG S: -2.12
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5