3-{2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 544509
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(n1C)cccc2)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H23N5O3/c1-22-15-7-3-2-6-14(15)21-18(22)13-5-4-10-23(11-13)17(26)12-24-16(25)8-9-20-19(24)27/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,27)
• InChIKey: WVRZTIJSVXHTMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.035223912
• LogD (pH = 7.4): 0.18514279
• Log P: 0.18746978
• 摩尔折射率: 98.2325 cm^3
• 极化性: 38.844486 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3