ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 587546
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]c(nc1C)CC)Cc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O2/c1-4-20-24-16(3)19(25-20)15-26-11-9-22(10-12-26,21(27)28-5-2)14-17-7-6-8-18(23)13-17/h6-8,13H,4-5,9-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: MOBXKUINRUYAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9981145
• LogD (pH = 7.4): 3.0739543
• Log P: 3.524046
• 摩尔折射率: 108.4051 cm^3
• 极化性: 41.739998 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5