4-(1-methyl-1H-imidazol-2-yl)-1-[1-(1-methylpiperidin-4-yl)piperidine-4-carbonyl]piperidine

• ChemBase编号: 517413
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(C3CCN(CC3)C)CC2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H35N5O/c1-23-10-7-19(8-11-23)25-12-5-18(6-13-25)21(27)26-14-3-17(4-15-26)20-22-9-16-24(20)2/h9,16-19H,3-8,10-15H2,1-2H3
• InChIKey: SOHHMHGGDWRETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[1-(1-methylpiperidin-4-yl)piperidine-4-carbonyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[1-(1-methylpiperidin-4-yl)piperidine-4-carbonyl]piperidine
• 别名: 1'-methyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,4'-bipiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.345347
• LogD (pH = 7.4): -2.2668521
• Log P: 0.4284687
• 摩尔折射率: 109.5251 cm^3
• 极化性: 42.283955 Å^3
• 极化表面积: 44.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 44.61 Å^2