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

• ChemBase编号: 863951
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(C(=O)N2CCN(CC3CCN(CC3)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-7-24-15-18(16(2)20-24)19(25)23-12-10-22(11-13-23)14-17-5-8-21(3)9-6-17/h15,17H,4-14H2,1-3H3
• InChIKey: IFSPFDMGBGFBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(1-methyl-4-piperidinyl)methyl]-4-[(3-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): -4.1490164
• LogD (pH = 7.4): -1.084369
• Log P: 1.0443252
• 摩尔折射率: 114.0165 cm^3
• 极化性: 39.03266 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: 1.11
• LOG S: -2.68
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5