1-(2-methoxypyridine-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 578430
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(c1c(nccc1)OC)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H21N5O2/c1-19-7-6-17-14(19)12-20-8-10-21(11-9-20)16(22)13-4-3-5-18-15(13)23-2/h3-7H,8-12H2,1-2H3
• InChIKey: CDVPAICUCDUIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methoxypyridine-3-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(2-methoxypyridin-3-yl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34907648
• LogD (pH = 7.4): 0.22069325
• Log P: 0.24031727
• 摩尔折射率: 87.3908 cm^3
• 极化性: 32.981388 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.04
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4