1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 590040
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(ccc(c2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C22H29N3O/c1-16-3-4-17(2)20(13-16)14-21(26)24-10-7-19(8-11-24)22-23-9-12-25(22)15-18-5-6-18/h3-4,9,12-13,18-19H,5-8,10-11,14-15H2,1-2H3
• InChIKey: REANSLKOXSNAII-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-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2,5-dimethylphenyl)ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2,5-dimethylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8764446
• LogD (pH = 7.4): 3.5262792
• Log P: 3.5567966
• 摩尔折射率: 105.094 cm^3
• 极化性: 40.19362 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5