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

• ChemBase编号: 589668
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)COCCOC)CCC1
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H29N3O3/c1-23-10-11-24-14-17(22)20-8-3-6-16(13-20)18-19-7-9-21(18)12-15-4-2-5-15/h7,9,15-16H,2-6,8,10-14H2,1H3
• InChIKey: PHCABJZSGDQGTP-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}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-methoxyethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.813362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40835395
• LogD (pH = 7.4): 1.0462095
• Log P: 1.0749931
• 摩尔折射率: 92.2336 cm^3
• 极化性: 35.83923 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.65
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8