1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 673969
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-20-12-15-25(22(29)24-20)16-21(28)26-14-7-13-23(17-26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,27,29)
• InChIKey: KYUFLAUDIDHRRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3477013
• LogD (pH = 7.4): 2.3457983
• Log P: 2.3477256
• 摩尔折射率: 120.2623 cm^3
• 极化性: 42.102886 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: 2.66
• LOG S: -4.5
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4