6-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 524899
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N3O5/c1-25-13-4-6-14(7-5-13)26-11-12-3-2-8-21(10-12)17(23)15-9-16(22)20-18(24)19-15/h4-7,9,12H,2-3,8,10-11H2,1H3,(H2,19,20,22,24)
• InChIKey: ZSORSIPJNBMCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.58

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.81387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40923327
• LogD (pH = 7.4): 0.39320144
• Log P: 0.40944242
• 摩尔折射率: 94.0568 cm^3
• 极化性: 35.78568 Å^3
• 极化表面积: 96.97 Å^2