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

• ChemBase编号: 710645
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c1-15-5-2-3-7-17(15)27-14-16-6-4-10-23(13-16)19(25)9-12-22-11-8-18(24)21-20(22)26/h2-3,5,7-8,11,16H,4,6,9-10,12-14H2,1H3,(H,21,24,26)
• InChIKey: ARCQEMGWSPQDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[3-(2-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-(3-{3-[(2-methylphenoxy)methyl]-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): 1.391557
• LogD (pH = 7.4): 1.3897194
• Log P: 1.3915807
• 摩尔折射率: 101.0102 cm^3
• 极化性: 38.668873 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6