1-(2-methylpiperidin-1-yl)-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 738004
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-7-5-6-12-26(16)22(28)21(27)25-13-10-18(11-14-25)20-19(15-23-24-20)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H,23,24)
• InChIKey: GRRQFUPCOYOGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpiperidin-1-yl)-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(2-methylpiperidin-1-yl)-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 2-methyl-1-{oxo[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.348588
• LogD (pH = 7.4): 2.3486538
• Log P: 2.3486545
• 摩尔折射率: 109.7943 cm^3
• 极化性: 42.984688 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3