5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 353861
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20ClN3O4/c1-11-13(17(24)21-18(25)20-11)10-16(23)22-8-6-12(7-9-22)26-15-5-3-2-4-14(15)19/h2-5,12H,6-10H2,1H3,(H2,20,21,24,25)
• InChIKey: BMGDULNOJKMXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7633087
• LogD (pH = 7.4): 0.76208174
• Log P: 0.7633245
• 摩尔折射率: 96.8165 cm^3
• 极化性: 37.010345 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4