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

• ChemBase编号: 485980
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-14-5-2-3-7-16(14)15-6-4-10-22(13-15)18(24)9-12-21-11-8-17(23)20-19(21)25/h2-3,5,7-8,11,15H,4,6,9-10,12-13H2,1H3,(H,20,23,25)
• InChIKey: UUCVCJHVFDTYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[3-(2-methylphenyl)-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): 1.5863314
• LogD (pH = 7.4): 1.5844936
• Log P: 1.586355
• 摩尔折射率: 95.0154 cm^3
• 极化性: 36.13075 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: 1.64
• LOG S: -3.09
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4