4-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 603975
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc([nH]n1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H37N5O3/c1-17(2)15-19-16-21(25-24-19)23(30)27-9-5-20(6-10-27)26-7-3-18(4-8-26)22(29)28-11-13-31-14-12-28/h16-18,20H,3-15H2,1-2H3,(H,24,25)
• InChIKey: PQDROMHCEFPCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 9.880528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6980927
• LogD (pH = 7.4): -1.1959438
• Log P: 0.104370706
• 摩尔折射率: 121.3858 cm^3
• 极化性: 46.152584 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.13
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4