{3-[2-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 773654
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-23(2)13-7-14-24-17-12-22-20(24)18-10-15-25(16-11-18)21(26)19-8-5-3-4-6-9-19/h12,17-19H,3-11,13-16H2,1-2H3
• InChIKey: SXPVFGUUQFCIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-cycloheptanecarbonylpiperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(cycloheptylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5452708
• LogD (pH = 7.4): 0.28012267
• Log P: 2.5517118
• 摩尔折射率: 107.0354 cm^3
• 极化性: 41.487114 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6