(1-methyl-1H-imidazol-2-yl)[1-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 847247
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(ccn1)C)C(C1CCN(CC1)CCCc1ccccc1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-21-15-11-20-19(21)18(23)17-9-13-22(14-10-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,17-18,23H,5,8-10,12-14H2,1H3
• InChIKey: YRJLHGRHTACATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.328738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99921525
• LogD (pH = 7.4): 0.7677559
• Log P: 2.5413346
• 摩尔折射率: 94.0354 cm^3
• 极化性: 36.419724 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: 2.6
• LOG S: -2.7
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6