5-methyl-2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 474230
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-7-17(18(23)13-14)19(24)22-10-4-3-5-16(22)8-11-21-12-9-20-15(21)2/h6-7,9,12-13,16,23H,3-5,8,10-11H2,1-2H3
• InChIKey: ZHUPYGYTSBKBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 5-methyl-2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 5-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.324205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1175866
• LogD (pH = 7.4): 2.8323472
• Log P: 2.8685877
• 摩尔折射率: 95.0107 cm^3
• 极化性: 35.864845 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4