2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol

• ChemBase编号: 540816
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1)O
• InChI: InChI=1S/C21H27N3O2/c1-15-7-8-19(25)18(12-15)21(26)24-10-3-6-17(14-24)20-22-9-11-23(20)13-16-4-2-5-16/h7-9,11-12,16-17,25H,2-6,10,13-14H2,1H3
• InChIKey: WRFOGNOBPVRWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.532994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3430815
• LogD (pH = 7.4): 3.9505374
• Log P: 4.010121
• 摩尔折射率: 102.4293 cm^3
• 极化性: 38.81432 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: 2.55
• LOG S: -3.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4