1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 440061
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H28ClN3O/c1-2-3-8-19-23-17(20(22)24-19)14-25-11-9-21(10-12-25)16-7-5-4-6-15(16)13-18(21)26/h4-7,18,26H,2-3,8-14H2,1H3,(H,23,24)
• InChIKey: PEUQVKZZAYJOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 10.318335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.774421
• LogD (pH = 7.4): 3.1468077
• Log P: 3.2995584
• 摩尔折射率: 106.124 cm^3
• 极化性: 41.181095 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.8
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5