1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(dimethylamino)ethan-1-one

• ChemBase编号: 834021
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(C)C)CC1)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C17H28N4O/c1-19(2)13-16(22)20-9-6-15(7-10-20)17-18-8-11-21(17)12-14-4-3-5-14/h8,11,14-15H,3-7,9-10,12-13H2,1-2H3
• InChIKey: QFYVKORJPKWSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(dimethylamino)ethanone
• 别名: (2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6390549
• LogD (pH = 7.4): 0.6477005
• Log P: 1.0316812
• 摩尔折射率: 88.3197 cm^3
• 极化性: 34.118694 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5