5-methyl-1-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 527531
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-16-13-25(21(28)22-20(16)27)15-19(26)24-11-6-9-18(14-24)23(2)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-15H2,1-2H3,(H,22,27,28)
• InChIKey: FYBWHTXZEKVRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.040733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8089659
• LogD (pH = 7.4): -0.20551875
• Log P: 1.0489833
• 摩尔折射率: 107.5212 cm^3
• 极化性: 41.336777 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6