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

• ChemBase编号: 820703
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C17H19N3O4/c21-15-10-14(18-17(23)19-15)16(22)20-8-6-13(7-9-20)24-11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H2,18,19,21,23)
• InChIKey: BKBANTQCFDOQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09819531
• LogD (pH = 7.4): 0.08216414
• Log P: 0.09840423
• 摩尔折射率: 87.9783 cm^3
• 极化性: 33.251884 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: 0.63
• LOG S: -2.14
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4