{2-[2-(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase编号: 374118
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-22(2)13-14-24-12-9-21-19(24)16-7-10-25(11-8-16)20(26)18-6-5-17(27-18)15-23(3)4/h5-6,9,12,16H,7-8,10-11,13-15H2,1-4H3
• InChIKey: QJQGPLDSTUQIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)imidazol-1-yl]ethyl}dimethylamine
• 别名: ({5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-furyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8391023
• LogD (pH = 7.4): -1.2124231
• Log P: 0.70950025
• 摩尔折射率: 107.8484 cm^3
• 极化性: 40.782852 Å^3
• 极化表面积: 57.75 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.32
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 7