4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 625533
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H33ClN4O2/c1-3-23-26-17(2)21(27-23)16-28-13-9-19(10-14-28)31-22-15-18(25)7-8-20(22)24(30)29-11-5-4-6-12-29/h7-8,15,19H,3-6,9-14,16H2,1-2H3,(H,26,27)
• InChIKey: LGFARSSESCMQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5725049
• LogD (pH = 7.4): 2.6192133
• Log P: 3.075759
• 摩尔折射率: 124.8949 cm^3
• 极化性: 47.819622 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5