5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 414818
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)C)O)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c1-14-4-7-16(11-18(14)24)20(25)23-9-2-3-17(13-23)19-21-8-10-22(19)12-15-5-6-15/h4,7-8,10-11,15,17,24H,2-3,5-6,9,12-13H2,1H3
• InChIKey: AUGNPNKFAJHSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.198281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2488282
• LogD (pH = 7.4): 2.8799465
• Log P: 2.915552
• 摩尔折射率: 97.8283 cm^3
• 极化性: 36.97341 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: 1.63
• LOG S: -2.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4