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

• ChemBase编号: 363085
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H27N3O3/c1-16-5-2-3-7-18(16)9-8-17-6-4-12-24(15-17)20(26)11-14-23-13-10-19(25)22-21(23)27/h2-3,5,7,10,13,17H,4,6,8-9,11-12,14-15H2,1H3,(H,22,25,27)
• InChIKey: JXHSWHRFOOGDFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4754686
• LogD (pH = 7.4): 2.473631
• Log P: 2.4754922
• 摩尔折射率: 104.2174 cm^3
• 极化性: 39.73264 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.55
• LOG S: -4.07
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6