5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 514625
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-12-4-6-14(7-5-12)25-11-13-3-2-8-21(10-13)17(23)15-9-19-18(24)20-16(15)22/h4-7,9,13H,2-3,8,10-11H2,1H3,(H2,19,20,22,24)
• InChIKey: VMSDXULGBQAJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0400074
• LogD (pH = 7.4): 1.028848
• Log P: 1.0401517
• 摩尔折射率: 91.4038 cm^3
• 极化性: 34.999245 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.39
• LOG S: -2.89
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4