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

• ChemBase编号: 829138
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H25N3O4/c1-14-4-6-16(7-5-14)26-13-15-3-2-10-21(11-15)18(24)12-22-17(23)8-9-20-19(22)25/h4-7,15H,2-3,8-13H2,1H3,(H,20,25)
• InChIKey: FEBDWCNJTBRYSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79665124
• LogD (pH = 7.4): 0.7966508
• Log P: 0.79665124
• 摩尔折射率: 96.087 cm^3
• 极化性: 37.079224 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5