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

• ChemBase编号: 386651
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(Cc2cnc(nc2)COC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O/c1-26-14-20-23-10-17(11-24-20)13-25-8-2-3-16(12-25)5-4-15-6-7-18(21)19(22)9-15/h6-7,9-11,16H,2-5,8,12-14H2,1H3
• InChIKey: CVQHVQIIMPTYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-2-(methoxymethyl)pyrimidine
• 别名: 5-({3-[2-(3,4-difluorophenyl)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): 0.99794644
• LogD (pH = 7.4): 2.7896469
• Log P: 3.7249143
• 摩尔折射率: 98.6862 cm^3
• 极化性: 37.28747 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: 2.81
• LOG S: -3.23
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7