(3R,4R)-3-methyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 780758
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-13(2)16-11-17(21(4)20-16)18(23)22-8-7-19(24,14(3)12-22)15-5-9-25-10-6-15/h11,13-15,24H,5-10,12H2,1-4H3/t14-,19+/m1/s1
• InChIKey: PZGJSACYKNHTGF-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1368564
• LogD (pH = 7.4): 1.1369294
• Log P: 1.1369305
• 摩尔折射率: 108.8274 cm^3
• 极化性: 37.31606 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.07
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3