1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 775590
• 分子式: C19H26F2N4O
• 平均质量: 364.4327464
• 单一同位素质量: 364.20746791
• SMILES: c1(c2n(ccn2)CCN2CCN(CC2)C(C)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nccn1CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H26F2N4O/c1-14(2)24-9-6-23(7-10-24)8-11-25-5-4-22-19(25)18-16(20)12-15(26-3)13-17(18)21/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: JQTRPNUHVZVYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]ethyl}-4-isopropylpiperazine
• 别名: 1-{2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41918224
• LogD (pH = 7.4): 1.4696331
• Log P: 2.8701017
• 摩尔折射率: 109.1437 cm^3
• 极化性: 38.076717 Å^3
• 极化表面积: 33.53 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: 1.43
• LOG S: -2.07
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6