{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}diphenylmethanol

• ChemBase编号: 726499
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H27N3O/c1-18-22(25-17-24-18)16-26-14-12-21(13-15-26)23(27,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21,27H,12-16H2,1H3,(H,24,25)
• InChIKey: CMPOEBVELDLCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}diphenylmethanol
• IUPAC传统名: {1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol
• 别名: {1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.160002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42676085
• LogD (pH = 7.4): 2.2885704
• Log P: 2.9199667
• 摩尔折射率: 109.5528 cm^3
• 极化性: 42.422554 Å^3
• 极化表面积: 52.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.51
• 极化表面积: 52.15 Å^2