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

• ChemBase编号: 339938
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: n1(c(ncc1)C1CCN(C(C(=O)N2CCCCCC2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1nccn1CC1CCC1)C)N1CCCCCC1
• InChI: InChI=1S/C22H36N4O/c1-18(22(27)25-12-4-2-3-5-13-25)24-14-9-20(10-15-24)21-23-11-16-26(21)17-19-7-6-8-19/h11,16,18-20H,2-10,12-15,17H2,1H3
• InChIKey: IMOQMNMPBXTHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanoyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23116249
• LogD (pH = 7.4): 2.249447
• Log P: 2.8953803
• 摩尔折射率: 109.5566 cm^3
• 极化性: 42.521915 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: 3.49
• LOG S: -4.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5