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

• ChemBase编号: 752263
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O4/c1-21-16(10-17(24)22(2)19(21)26)18(25)23-8-4-5-13(11-23)12-27-15-7-3-6-14(20)9-15/h3,6-7,9-10,13H,4-5,8,11-12H2,1-2H3
• InChIKey: RRCXKFDLKUCGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1571672
• LogD (pH = 7.4): 1.1571678
• Log P: 1.1571678
• 摩尔折射率: 97.6034 cm^3
• 极化性: 36.63911 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 4