(3E)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase编号: 756961
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1(c(ncc1)C1CCN(C(=O)C/C=C/C)CC1)CC1CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N3O/c1-2-3-7-17(22)20-11-8-16(9-12-20)18-19-10-13-21(18)14-15-5-4-6-15/h2-3,10,13,15-16H,4-9,11-12,14H2,1H3/b3-2+
• InChIKey: ZEEORIFTIAQHLR-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3E)-3-pentenoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.687582
• LogD (pH = 7.4): 2.3374166
• Log P: 2.3679342
• 摩尔折射率: 89.8362 cm^3
• 极化性: 34.19238 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: 2.68
• LOG S: -3.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5