1-{1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 855601
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(c(nc(nc1C)C)O)CC(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1O)C)C
• InChI: InChI=1S/C22H35N5O3/c1-14(2)23-21(29)17-5-9-26(10-6-17)18-7-11-27(12-8-18)20(28)13-19-15(3)24-16(4)25-22(19)30/h14,17-18H,5-13H2,1-4H3,(H,23,29)(H,24,25,30)
• InChIKey: XGGYXCBFYDWVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(4-hydroxy-2,6-dimethyl-5-pyrimidinyl)acetyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.064332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.669552
• LogD (pH = 7.4): -1.1297749
• Log P: 0.72382647
• 摩尔折射率: 116.8751 cm^3
• 极化性: 44.645508 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.32
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4