1-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 336783
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)14-16-7-9-17(10-8-16)18-6-3-4-13-24(18)19(25)15-23-12-5-11-21-20(23)26/h5,7-12,18H,3-4,6,13-15H2,1-2H3
• InChIKey: MHRVXHLEYHAVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2-one
• 别名: 1-[2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-2-oxoethyl]-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.157454
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8852909
• LogD (pH = 7.4): -0.2550402
• Log P: 1.2716656
• 摩尔折射率: 102.6432 cm^3
• 极化性: 39.07361 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5