N-(3-chloro-4-methylphenyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 416362
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(C2CN(C(=O)Nc3cc(c(cc3)C)Cl)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-14-5-6-16(12-17(14)20)22-19(25)24-8-3-4-15(13-24)18-21-7-9-23(18)10-11-26-2/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: LULPESLOOSSMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methylphenyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.480076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3905382
• LogD (pH = 7.4): 3.0213134
• Log P: 3.0491338
• 摩尔折射率: 104.215 cm^3
• 极化性: 39.17874 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5