3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase编号: 481573
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(17-6-7-19-20(13-17)28-12-11-27-19)25-9-2-5-18(15-25)21-23-8-10-24(21)14-16-3-1-4-16/h6-8,10,13,16,18H,1-5,9,11-12,14-15H2
• InChIKey: XXCMJBJMHJCZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9967599
• LogD (pH = 7.4): 2.6346138
• Log P: 2.663397
• 摩尔折射率: 106.3646 cm^3
• 极化性: 40.762024 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.55
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4