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

• ChemBase编号: 430583
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(Cc2cnc(nc2)COC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-25-15-20-22-11-18(12-23-20)14-24-10-2-3-17(13-24)5-4-16-6-8-19(21)9-7-16/h6-9,11-12,17H,2-5,10,13-15H2,1H3
• InChIKey: WBOLNEOPRBPBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7971684
• LogD (pH = 7.4): 2.5876129
• Log P: 3.5779436
• 摩尔折射率: 98.4698 cm^3
• 极化性: 37.60464 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.85
• LOG S: -3.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7