5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 421053
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H22FN3O3/c1-22-18(25)15(12-21-19(22)26)11-17(24)23-8-6-14(7-9-23)10-13-2-4-16(20)5-3-13/h2-5,12,14H,6-11H2,1H3,(H,21,26)
• InChIKey: NKYSMVKPDWCBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.387128
• LogD (pH = 7.4): 1.3868335
• Log P: 1.3871318
• 摩尔折射率: 94.7081 cm^3
• 极化性: 35.84478 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.27
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4