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

• ChemBase编号: 658691
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(N2CCOCC2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCC(N1CCOCC1)C
• InChI: InChI=1S/C22H36N4O2/c1-18(24-13-15-28-16-14-24)5-6-21(27)25-10-7-20(8-11-25)22-23-9-12-26(22)17-19-3-2-4-19/h9,12,18-20H,2-8,10-11,13-17H2,1H3
• InChIKey: WSQCFAWNMHLQJK-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}-4-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(morpholin-4-yl)pentan-1-one
• 别名: 4-(4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-methyl-4-oxobutyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8850952
• LogD (pH = 7.4): 1.3886807
• Log P: 1.7554297
• 摩尔折射率: 111.2674 cm^3
• 极化性: 43.29218 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7