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

• ChemBase编号: 449264
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2cc(c(cc2)C)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-3-6-20(13-17(16)2)27-15-21(26)24-10-7-19(8-11-24)22-23-9-12-25(22)14-18-4-5-18/h3,6,9,12-13,18-19H,4-5,7-8,10-11,14-15H2,1-2H3
• InChIKey: UXOGCUBEHMBVCH-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-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3,4-dimethylphenoxy)ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3,4-dimethylphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.586275
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5590084
• LogD (pH = 7.4): 3.208843
• Log P: 3.2393603
• 摩尔折射率: 106.3342 cm^3
• 极化性: 40.866867 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6