5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 336435
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-16-15(12-19-18(24)20-16)17(23)21-10-8-14(9-11-21)7-6-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,19,20,22,24)
• InChIKey: CZBNQJUGVDSWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5325438
• LogD (pH = 7.4): 1.5213846
• Log P: 1.5326881
• 摩尔折射率: 89.6468 cm^3
• 极化性: 34.296066 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4