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

• ChemBase编号: 642223
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C20H25N3O2/c1-14-2-5-18(24)17(12-14)20(25)22-9-6-16(7-10-22)19-21-8-11-23(19)13-15-3-4-15/h2,5,8,11-12,15-16,24H,3-4,6-7,9-10,13H2,1H3
• InChIKey: PNFZZNKFEAHECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.533634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7288911
• LogD (pH = 7.4): 3.3483613
• Log P: 3.4096446
• 摩尔折射率: 97.9823 cm^3
• 极化性: 36.974167 Å^3
• 极化表面积: 58.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.75
• 极化表面积: 58.36 Å^2