5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 369536
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-13(2)27-17-7-3-5-14(9-17)18(24)15-6-4-8-23(11-15)12-16-10-21-20(26)22-19(16)25/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H2,21,22,25,26)
• InChIKey: ZKATWVSVJJDXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.680761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7649515
• LogD (pH = 7.4): 0.97515184
• Log P: 1.4526974
• 摩尔折射率: 101.5035 cm^3
• 极化性: 39.1023 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6