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

• ChemBase编号: 719393
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O/c1-3-21-7-4-16(5-8-21)14-18(24)23-12-10-22(11-13-23)15-17-19-6-9-20(17)2/h6,9,16H,3-5,7-8,10-15H2,1-2H3
• InChIKey: XZLBQBUMAWKNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6374795
• LogD (pH = 7.4): -1.4765916
• Log P: 0.19906425
• 摩尔折射率: 97.1505 cm^3
• 极化性: 37.486664 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5