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

• ChemBase编号: 377082
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(C(=O)Cc3cn(cc3)C)CC2)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-23-11-4-18(17-23)16-21(27)25-14-7-20(8-15-25)24-12-5-19(6-13-24)22(28)26-9-2-3-10-26/h4,11,17,19-20H,2-3,5-10,12-16H2,1H3
• InChIKey: REANGUOJFGXBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5806682
• LogD (pH = 7.4): -1.0805969
• Log P: 0.70108753
• 摩尔折射率: 111.6263 cm^3
• 极化性: 42.85897 Å^3
• 极化表面积: 48.79 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: 0
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4