1-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 504646
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-19(15-6-3-2-4-7-15)10-5-11-22(14-19)17(24)9-13-21-12-8-16(23)20-18(21)25/h2-4,6-8,12H,5,9-11,13-14H2,1H3,(H,20,23,25)
• InChIKey: XRMZTBXCVCXRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

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): 1.4509107
• LogD (pH = 7.4): 1.4490731
• Log P: 1.4509344
• 摩尔折射率: 94.3723 cm^3
• 极化性: 36.20607 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: 1.72
• LOG S: -3.37
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4