2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 575468
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)Cc3cn(cc3)C)CC2)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O3/c1-23-7-2-18(17-23)16-21(27)25-10-5-20(6-11-25)24-8-3-19(4-9-24)22(28)26-12-14-29-15-13-26/h2,7,17,19-20H,3-6,8-16H2,1H3
• InChIKey: CWSMXYDYVPUDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.204966
• LogD (pH = 7.4): -1.7048948
• Log P: 0.07678964
• 摩尔折射率: 113.1598 cm^3
• 极化性: 43.562252 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.18
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4