1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 715115
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(c2ccc(cc2)OC)O)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C21H27N3O3/c1-27-18-6-4-16(5-7-18)19(25)21(26)23-11-8-17(9-12-23)20-22-10-13-24(20)14-15-2-3-15/h4-7,10,13,15,17,19,25H,2-3,8-9,11-12,14H2,1H3
• InChIKey: DLFLSTCOCHUJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.6266029
• Log P: 1.6571242
• 摩尔折射率: 102.813 cm^3
• 极化性: 39.799965 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.458285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.976772

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1