6-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 618225
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)CCc2ccccc2C(F)(F)F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22F3N3O2/c20-19(21,22)16-6-2-1-5-14(16)8-7-13-4-3-9-25(11-13)12-15-10-17(26)24-18(27)23-15/h1-2,5-6,10,13H,3-4,7-9,11-12H2,(H2,23,24,26,27)
• InChIKey: ZWMNIZWPXWLNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.703003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58679175
• LogD (pH = 7.4): 2.3546798
• Log P: 2.9922318
• 摩尔折射率: 96.9432 cm^3
• 极化性: 35.6844 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.41
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6