4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate

• ChemBase编号: 3398
• 分子式: C26H33ClN2O2
• 平均质量: 441.00542
• 单一同位素质量: 440.22305599
• SMILES: CN([C@H]1CC[C@@H](CC1)c1ccc(CN2CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
• Canonical SMILES: CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
• InChIKey: AMKFOVYTEUFMCU-HCGLCNNCSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
• IUPAC传统名: 4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
• 别名: Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

登记号

• PubChem SID: 46505579; 160966838
• PubChem CID: 447562

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.973166
• LogD (pH = 7.4): 4.378499
• Log P: 6.3102145
• 摩尔折射率: 126.8078 cm^3
• 极化性: 49.430023 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.1
• LOG S: -6.1
• 溶解度: 3.47e-04 g/l

详细说明

DrugBank - DB03748

Drug information: experimental