4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine

• ChemBase编号: 631346
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(OCC=C)ccc2)CC1)CC1CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-2-15-28-21-8-4-7-20(16-21)23(27)25-12-9-19(10-13-25)22-24-11-14-26(22)17-18-5-3-6-18/h2,4,7-8,11,14,16,18-19H,1,3,5-6,9-10,12-13,15,17H2
• InChIKey: LMRBVDLXZKLDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine
• 别名: 1-[3-(allyloxy)benzoyl]-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8875835
• LogD (pH = 7.4): 3.5374181
• Log P: 3.5679357
• 摩尔折射率: 111.1871 cm^3
• 极化性: 42.40265 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7