methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate

• ChemBase编号: 2237
• 分子式: C37H44N4O3
• 平均质量: 592.77026
• 单一同位素质量: 592.34134129
• SMILES: CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)c1ccc(CC(=O)OC)cc1)C1CCN(CC1)Cc1ncc[nH]1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
• InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
• IUPAC传统名: methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
• 别名: N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

登记号

• PubChem SID: 46507876; 160965690
• PubChem CID: 657149

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2864456
• LogD (pH = 7.4): 6.336018
• Log P: 6.4242506
• 摩尔折射率: 176.546 cm^3
• 极化性: 69.2495 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.7
• LOG S: -6.14
• 溶解度: 4.26e-04 g/l

详细说明

DrugBank - DB02505

Drug information: experimental