3-{2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 774661
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H21N3O4S/c1-11-5-8-25-16(11)15(23)12-3-2-7-19(9-12)14(22)10-20-13(21)4-6-18-17(20)24/h5,8,12H,2-4,6-7,9-10H2,1H3,(H,18,24)
• InChIKey: DMRPGKBFHWSSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-(2-{3-[(3-methyl-2-thienyl)carbonyl]piperidin-1-yl}-2-oxoethyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.222859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5384211
• LogD (pH = 7.4): 0.53842044
• Log P: 0.5384211
• 摩尔折射率: 92.3185 cm^3
• 极化性: 35.20412 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.77
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4