3-(2-methoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 554584
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23N3O2/c1-13-19-10-15(20-13)12-21-9-5-6-14(11-21)18(22)16-7-3-4-8-17(16)23-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: IUGMDVOCKCFROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: (2-methoxyphenyl){1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.441474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37516946
• LogD (pH = 7.4): 1.6479967
• Log P: 1.826295
• 摩尔折射率: 89.9822 cm^3
• 极化性: 34.756927 Å^3
• 极化表面积: 58.22 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: -2.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4