4-(1H-imidazol-2-yl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine

• ChemBase编号: 326298
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H25N3O/c1-23-18-12-16-4-2-3-15(16)11-17(18)13-22-9-5-14(6-10-22)19-20-7-8-21-19/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,20,21)
• InChIKey: NIWHZSLSEUWWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.589825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5250696
• LogD (pH = 7.4): 1.7855992
• Log P: 3.0389538
• 摩尔折射率: 93.1368 cm^3
• 极化性: 35.664497 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.76
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4