methyl 4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 313974
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)n(ccn1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H23N3O3/c1-21-11-9-20-18(21)17(23)16-4-3-10-22(13-16)12-14-5-7-15(8-6-14)19(24)25-2/h5-9,11,16H,3-4,10,12-13H2,1-2H3
• InChIKey: KFMINWHGOIRPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17022751
• LogD (pH = 7.4): 1.8887118
• Log P: 2.3841276
• 摩尔折射率: 95.9997 cm^3
• 极化性: 36.669537 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.19
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6