2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase编号: 859446
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-9-3-8-17(19(18)25)21(26)24-11-4-7-16(14-24)20-22-10-12-23(20)13-15-5-2-6-15/h3,8-10,12,15-16,25H,2,4-7,11,13-14H2,1H3
• InChIKey: MUXNZJSSOPSVGO-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}-6-methoxyphenol
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.71748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6721287
• LogD (pH = 7.4): 3.2899194
• Log P: 3.3390281
• 摩尔折射率: 103.8513 cm^3
• 极化性: 39.57965 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5