1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one

• ChemBase编号: 714842
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCOCC)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-23-12-8-17(22)20-10-4-7-16(14-20)18-19-9-11-21(18)13-15-5-3-6-15/h9,11,15-16H,2-8,10,12-14H2,1H3
• InChIKey: KCJAHOAOMUVACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.04915
• LogD (pH = 7.4): 1.6870056
• Log P: 1.7157893
• 摩尔折射率: 90.6381 cm^3
• 极化性: 35.130207 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: 1.92
• LOG S: -3.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7