1-methyl-4-{1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 399964
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-17(26-14-12-25(2)13-15-26)18-8-10-27(11-9-18)22(28)20-16-23-24-21(20)19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3,(H,23,24)
• InChIKey: GUGHMTJHGDCWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9750458
• LogD (pH = 7.4): 0.4392644
• Log P: 2.2144136
• 摩尔折射率: 114.1194 cm^3
• 极化性: 44.641724 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4