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

• ChemBase编号: 850393
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(C2CN(C(=O)C3CCCCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-23(2)13-8-15-24-16-12-22-20(24)19-11-7-14-25(17-19)21(26)18-9-5-3-4-6-10-18/h12,16,18-19H,3-11,13-15,17H2,1-2H3
• InChIKey: STPORBDPVVFKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-cycloheptanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-cycloheptanecarbonylpiperidin-3-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(cycloheptylcarbonyl)piperidin-3-yl]-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): -1.3756615
• LogD (pH = 7.4): 0.43777004
• Log P: 2.7076194
• 摩尔折射率: 106.8814 cm^3
• 极化性: 41.487022 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: 2.91
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6