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

• ChemBase编号: 850054
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c24-18-7-5-15(6-8-18)12-19(25)22-10-1-2-17(14-22)20-21-9-11-23(20)13-16-3-4-16/h5-9,11,16-17,24H,1-4,10,12-14H2
• InChIKey: UYMOUJHERLSRNE-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-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-hydroxyphenyl)ethanone
• 别名: 4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.497601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7156132
• LogD (pH = 7.4): 2.3500755
• Log P: 2.382296
• 摩尔折射率: 96.8385 cm^3
• 极化性: 37.264076 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: 1.79
• LOG S: -2.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5