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

• ChemBase编号: 378128
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(O)ccc2)CC1)CC1CC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c24-18-3-1-2-16(12-18)13-19(25)22-9-6-17(7-10-22)20-21-8-11-23(20)14-15-4-5-15/h1-3,8,11-12,15,17,24H,4-7,9-10,13-14H2
• InChIKey: QSYJIZCLEALEMS-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-hydroxyphenyl)ethanone
• 别名: 3-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.438379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5459867
• LogD (pH = 7.4): 2.1919339
• Log P: 2.2263885
• 摩尔折射率: 96.9925 cm^3
• 极化性: 37.26419 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: 1.74
• LOG S: -2.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5