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

• ChemBase编号: 380497
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(n(ccn1)C)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O/c1-18-8-5-17-15(18)13-19-9-11-20(12-10-19)14-16(22)21-6-3-2-4-7-21/h5,8H,2-4,6-7,9-14H2,1H3
• InChIKey: JUFXJXMOWZYVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8356838
• LogD (pH = 7.4): -0.19016984
• Log P: -0.091106385
• 摩尔折射率: 87.6715 cm^3
• 极化性: 33.80505 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.87
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4