6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 371272
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cc(OCCC)ccc2)CCC1
• Canonical SMILES: CCCOc1cccc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H25N3O2/c1-2-9-24-17-7-3-5-15(10-17)12-22-8-4-6-16(13-22)18-11-19(23)21-14-20-18/h3,5,7,10-11,14,16H,2,4,6,8-9,12-13H2,1H3,(H,20,21,23)
• InChIKey: WMBAXXXNBAHDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-[1-(3-propoxybenzyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.549376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89779836
• LogD (pH = 7.4): 0.7265752
• Log P: 1.8813
• 摩尔折射率: 96.4484 cm^3
• 极化性: 36.704144 Å^3
• 极化表面积: 53.93 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: 2.27
• LOG S: -3.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6