4-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-3-methylpiperazin-2-one

• ChemBase编号: 560576
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCn2cncc2)C(C(=O)NCC1)C
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H26N4O3/c1-15-19(24)21-8-11-23(15)13-16-5-3-6-17(25-2)18(16)26-12-4-9-22-10-7-20-14-22/h3,5-7,10,14-15H,4,8-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: JEVXTNRGEACLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-3-methylpiperazin-2-one
• 别名: 4-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.915169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0027215874
• LogD (pH = 7.4): 0.7835264
• Log P: 0.8581428
• 摩尔折射率: 99.6614 cm^3
• 极化性: 38.43737 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8