{[5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)furan-2-yl]methyl}dimethylamine

• ChemBase编号: 431490
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(C2CN(C(=O)c3oc(cc3)CN(C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-23(2)11-6-13-25-14-10-22-20(25)17-7-5-12-26(15-17)21(27)19-9-8-18(28-19)16-24(3)4/h8-10,14,17H,5-7,11-13,15-16H2,1-4H3
• InChIKey: MIAXXYUITRPXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)furan-2-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)furan-2-yl]methyl}dimethylamine
• 别名: 3-[2-(1-{5-[(dimethylamino)methyl]-2-furoyl}piperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.2102847
• LogD (pH = 7.4): -1.7351556
• Log P: 0.9253675
• 摩尔折射率: 112.5598 cm^3
• 极化性: 42.622406 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.65
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 8