4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenol

• ChemBase编号: 478787
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)O)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)12-13-22-11-9-20-18(22)16-4-3-10-23(14-16)19(25)15-5-7-17(24)8-6-15/h5-9,11,16,24H,3-4,10,12-14H2,1-2H3
• InChIKey: HSDJQXYUSXTNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenol
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)phenol
• 别名: 4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.331121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.822123
• LogD (pH = 7.4): 0.12128947
• Log P: 0.78706604
• 摩尔折射率: 98.8642 cm^3
• 极化性: 37.46244 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5