2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 399364
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(N2CCN(CC(=O)N3CCCC3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H30N6O2/c26-16-4-3-9-25(14-16)17-5-6-20-19(21-17)24-12-10-22(11-13-24)15-18(27)23-7-1-2-8-23/h5-6,16,26H,1-4,7-15H2
• InChIKey: KHHPALFKECUTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6402003
• LogD (pH = 7.4): 0.64082783
• Log P: 0.6858391
• 摩尔折射率: 106.6338 cm^3
• 极化性: 39.6318 Å^3
• 极化表面积: 76.04 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: 0.4
• LOG S: -2.27
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4