1-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 401721
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22FN3O4/c20-15-3-5-16(6-4-15)27-13-14-2-1-9-23(12-14)18(25)8-11-22-10-7-17(24)21-19(22)26/h3-7,10,14H,1-2,8-9,11-13H2,(H,21,24,26)
• InChIKey: CGLVHFZWBDALTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0208375
• LogD (pH = 7.4): 1.0189999
• Log P: 1.0208613
• 摩尔折射率: 96.1854 cm^3
• 极化性: 36.638947 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6