4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethylbenzoyl)piperidine

• ChemBase编号: 428768
• 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)c2c(ccc(c2)C)C)CC1)CC1CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C22H29N3O/c1-16-6-7-17(2)20(14-16)22(26)24-11-8-19(9-12-24)21-23-10-13-25(21)15-18-4-3-5-18/h6-7,10,13-14,18-19H,3-5,8-9,11-12,15H2,1-2H3
• InChIKey: OUIYJSAODGVZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,5-dimethylbenzoyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3408475
• LogD (pH = 7.4): 3.9906824
• Log P: 4.0211997
• 摩尔折射率: 105.6436 cm^3
• 极化性: 39.97562 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4