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

• ChemBase编号: 342277
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O3/c1-26-17-6-2-5-16(18(17)24)20(25)23-10-3-4-15(13-23)19-21-9-11-22(19)12-14-7-8-14/h2,5-6,9,11,14-15,24H,3-4,7-8,10,12-13H2,1H3
• InChIKey: BZZXBPNNQYDOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• 别名: 2-({3-[1-(cyclopropylmethyl)-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): 2.22756
• LogD (pH = 7.4): 2.8453505
• Log P: 2.8944592
• 摩尔折射率: 99.2503 cm^3
• 极化性: 37.74191 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: 1.88
• LOG S: -3.4
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5