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

• ChemBase编号: 359589
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)O)Cl)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H25ClN4O2/c1-22(2)10-11-23-9-7-21-18(23)15-4-3-8-24(13-15)19(26)14-5-6-17(25)16(20)12-14/h5-7,9,12,15,25H,3-4,8,10-11,13H2,1-2H3
• InChIKey: VBMFAIJWEIQKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.978206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7717203
• LogD (pH = 7.4): 0.85864425
• Log P: 0.9286054
• 摩尔折射率: 103.669 cm^3
• 极化性: 39.369274 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: 1.17
• LOG S: -2.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5