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

• ChemBase编号: 571973
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H28ClN5/c1-3-4-7-18-22-17(19(20)23-18)14-25-11-9-24(10-12-25)13-16-15(2)6-5-8-21-16/h5-6,8H,3-4,7,9-14H2,1-2H3,(H,22,23)
• InChIKey: UXBSAMOHAOIQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.31825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4249164
• LogD (pH = 7.4): 2.7645352
• Log P: 2.8582513
• 摩尔折射率: 103.1336 cm^3
• 极化性: 40.15759 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7