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

• ChemBase编号: 669446
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-14-3-2-4-16(13-14)26-15-5-9-21(10-6-15)18(24)8-12-22-11-7-17(23)20-19(22)25/h2-4,7,11,13,15H,5-6,8-10,12H2,1H3,(H,20,23,25)
• InChIKey: LKMQIXDNICGLRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88939965
• LogD (pH = 7.4): 0.8875619
• Log P: 0.88942325
• 摩尔折射率: 96.291 cm^3
• 极化性: 36.833267 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5