2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 351622
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCN(CCC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-10-5-11-26(15-14-25)17-21(28)27-12-8-19(9-13-27)22-20(16-23-24-22)18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15,17H2,1H3,(H,23,24)
• InChIKey: QRDVXYXPLWZOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-methyl-4-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.289521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7490933
• LogD (pH = 7.4): -0.008128852
• Log P: 1.2802875
• 摩尔折射率: 114.1675 cm^3
• 极化性: 44.855637 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: 2.61
• LOG S: -4.21
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4