1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 831259
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-6-2-3-7-19(18)27-15-20(25)23-11-4-5-17(14-23)21-22-10-12-24(21)13-16-8-9-16/h2-3,6-7,10,12,16-17H,4-5,8-9,11,13-15H2,1H3
• InChIKey: MMRZQPLGECQVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenoxy)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-methoxyphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.575678
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5441146
• LogD (pH = 7.4): 2.1819701
• Log P: 2.2107537
• 摩尔折射率: 102.561 cm^3
• 极化性: 39.86444 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7