4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 788890
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(N2CC(=O)N(c3cc(OC)ccc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C19H23N5O3/c1-27-16-4-2-3-14(11-16)24-10-9-23(13-18(24)26)19-20-7-5-17(21-19)22-8-6-15(25)12-22/h2-5,7,11,15,25H,6,8-10,12-13H2,1H3
• InChIKey: HCPRMXOAKQARFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.18053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.14972705
• LogD (pH = 7.4): 1.151905
• Log P: 1.2443217
• 摩尔折射率: 102.6699 cm^3
• 极化性: 38.05245 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4