1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 551446
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H24FN3O2/c21-17-10-15(5-6-18(17)25)11-19(26)23-8-1-2-16(13-23)20-22-7-9-24(20)12-14-3-4-14/h5-7,9-10,14,16,25H,1-4,8,11-13H2
• InChIKey: WBTMPIINRMKTRR-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-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.410112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8578249
• LogD (pH = 7.4): 2.4557652
• Log P: 2.524998
• 摩尔折射率: 97.0549 cm^3
• 极化性: 36.948055 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5