N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 747540
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-13-10-22(7-6-18(13,24)15-4-8-25-9-5-15)12-17(23)19-16-11-21(3)20-14(16)2/h11,13,15,24H,4-10,12H2,1-3H3,(H,19,23)/t13-,18+/m1/s1
• InChIKey: VETPAHRXPULASW-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.327255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6333214
• LogD (pH = 7.4): -0.32106805
• Log P: -0.1953764
• 摩尔折射率: 109.1687 cm^3
• 极化性: 37.204952 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4