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

• ChemBase编号: 660752
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(c(ncc1)C1CCN(C(C(=O)N2CCCC2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1nccn1CC1CCC1)C)N1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-16(20(25)23-10-2-3-11-23)22-12-7-18(8-13-22)19-21-9-14-24(19)15-17-5-4-6-17/h9,14,16-18H,2-8,10-13,15H2,1H3
• InChIKey: AQINMTNMAXOEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1968223
• LogD (pH = 7.4): 1.3026276
• Log P: 2.006243
• 摩尔折射率: 100.3546 cm^3
• 极化性: 38.837788 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: 2.36
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5