1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 779772
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O5/c1-26-14-2-4-15(5-3-14)27-16-6-10-21(11-7-16)18(24)9-13-22-12-8-17(23)20-19(22)25/h2-5,8,12,16H,6-7,9-11,13H2,1H3,(H,20,23,25)
• InChIKey: CPWFGFNLXSNVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(4-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21830697
• LogD (pH = 7.4): 0.21646926
• Log P: 0.21833058
• 摩尔折射率: 97.713 cm^3
• 极化性: 37.615963 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.78
• LOG S: -2.59
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6