2-methyl-4-[4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 592714
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: n1(c(ncc1)C)CCC1N(Cc2ccc(CCC(O)(C)C)cc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H35N3O/c1-19-24-14-17-25(19)16-12-22-6-4-5-15-26(22)18-21-9-7-20(8-10-21)11-13-23(2,3)27/h7-10,14,17,22,27H,4-6,11-13,15-16,18H2,1-3H3
• InChIKey: GCCWZZJIWOJISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6441681
• LogD (pH = 7.4): 1.3662971
• Log P: 3.577759
• 摩尔折射率: 112.8884 cm^3
• 极化性: 43.71859 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8