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

• ChemBase编号: 627427
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(N2CCN(CC(=O)N3CCCCC3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N6O2/c26-16-5-9-25(14-16)17-4-6-20-19(21-17)24-12-10-22(11-13-24)15-18(27)23-7-2-1-3-8-23/h4,6,16,26H,1-3,5,7-15H2
• InChIKey: MPHXNGLNZWJJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68305326
• LogD (pH = 7.4): 0.56997186
• Log P: 0.6130451
• 摩尔折射率: 106.5902 cm^3
• 极化性: 39.631798 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