5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(methoxymethyl)pyrimidine

• ChemBase编号: 839156
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(Cc2cnc(nc2)COC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-24-14-18-20-10-16(11-21-18)13-23-7-5-22(6-8-23)12-15-3-2-4-17(19)9-15/h2-4,9-11H,5-8,12-14H2,1H3
• InChIKey: UBRSTKVQFHTASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• 别名: 5-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17622767
• LogD (pH = 7.4): 1.7122966
• Log P: 1.9572872
• 摩尔折射率: 93.2219 cm^3
• 极化性: 35.52578 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6