2-(2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase编号: 601534
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(CC2N(C)CCCC2)ccn1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nccn1CC1CCCCN1C
• InChI: InChI=1S/C18H25N3O2/c1-20-10-5-4-6-15(20)14-21-11-9-19-18(21)16-7-2-3-8-17(16)23-13-12-22/h2-3,7-9,11,15,22H,4-6,10,12-14H2,1H3
• InChIKey: MOGSNMLIBSSLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{1-[(1-methylpiperidin-2-yl)methyl]imidazol-2-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.10213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3676392
• LogD (pH = 7.4): 0.35282263
• Log P: 2.1842265
• 摩尔折射率: 101.5979 cm^3
• 极化性: 36.001003 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.57
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6