6-(1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 722222
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c2c([nH]c1COCC(=O)N1CCC(c3cc(=O)[nH]cn3)CC1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O3/c1-13-3-2-4-15-20(13)24-17(23-15)10-28-11-19(27)25-7-5-14(6-8-25)16-9-18(26)22-12-21-16/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: XARHGYXXJGZBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.427373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2853572
• LogD (pH = 7.4): 0.4192894
• Log P: 0.4249809
• 摩尔折射率: 104.8147 cm^3
• 极化性: 40.647312 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.41
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 5