1-(3-chloro-5-methylpyridin-2-yl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine

• ChemBase编号: 356543
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(ncc(cc1Cl)C)N1CCN(Cc2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ncc(cc1Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-14-11-15(18)17(20-12-14)23-7-5-21(6-8-23)13-16-19-3-4-22(16)9-10-24-2/h3-4,11-12H,5-10,13H2,1-2H3
• InChIKey: NXHKKZNEBSMXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-methylpyridin-2-yl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chloro-5-methylpyridin-2-yl)-4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperazine
• 别名: 1-(3-chloro-5-methylpyridin-2-yl)-4-{[1-(2-methoxyethyl)-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): 1.653107
• LogD (pH = 7.4): 2.2588878
• Log P: 2.2785306
• 摩尔折射率: 97.3739 cm^3
• 极化性: 36.782417 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.94
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6