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

• ChemBase编号: 480531
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCCN2C(=O)CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCCN1CCCCC1=O
• InChI: InChI=1S/C22H34N4O2/c27-20-9-1-2-12-24(20)13-5-10-21(28)25-14-4-8-19(17-25)22-23-11-15-26(22)16-18-6-3-7-18/h11,15,18-19H,1-10,12-14,16-17H2
• InChIKey: QIIHAGMGEQQYPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.945089
• LogD (pH = 7.4): 1.5829449
• Log P: 1.6117285
• 摩尔折射率: 109.3876 cm^3
• 极化性: 42.287262 Å^3
• 极化表面积: 58.44 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: 1.85
• LOG S: -3.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7