N-(2-methoxyethyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 566945
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C21H34N4O3/c1-23-10-5-17(15-23)14-20(26)24-11-6-19(7-12-24)25-9-3-4-18(16-25)21(27)22-8-13-28-2/h5,10,15,18-19H,3-4,6-9,11-14,16H2,1-2H3,(H,22,27)
• InChIKey: WXHHNPDUPQUXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2084398
• LogD (pH = 7.4): -1.9353276
• Log P: 0.18054597
• 摩尔折射率: 110.0781 cm^3
• 极化性: 42.447483 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7