(cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine

• ChemBase编号: 4489
• 分子式: C23H28N2
• 平均质量: 332.48182
• 单一同位素质量: 332.22524891
• SMILES: n1(c2c(c(c1)CNCC1CCCCC1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1
• InChI: InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
• InChIKey: MMIJMYOYKAKQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine
• IUPAC传统名: (cyclohexylmethyl)({[1-(4-methylphenyl)indol-3-yl]methyl})amine
• 别名: 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE

登记号

• PubChem SID: 99443304; 160967921
• PubChem CID: 16122612

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9707612
• LogD (pH = 7.4): 2.7643313
• Log P: 5.5479
• 摩尔折射率: 116.1723 cm^3
• 极化性: 43.321854 Å^3
• 极化表面积: 16.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.82
• LOG S: -5.46
• 溶解度: 1.16e-03 g/l

详细说明

DrugBank - DB06833

Drug information: experimental