[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

• ChemBase编号: 512740
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(ccn1)C)CN(Cc1c(c(c(cc1C)C)CO)C)C1CC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C19H27N3O/c1-13-9-14(2)18(12-23)15(3)17(13)10-22(16-5-6-16)11-19-20-7-8-21(19)4/h7-9,16,23H,5-6,10-12H2,1-4H3
• InChIKey: ABOXBBHZHNWYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC传统名: [3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• 别名: [3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5398219
• LogD (pH = 7.4): 2.874072
• Log P: 3.055967
• 摩尔折射率: 95.5425 cm^3
• 极化性: 36.254047 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6