3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 354479
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N3O3/c1-13-12-22(9-8-19(13,24)16-6-10-25-11-7-16)18(23)5-4-17-14(2)20-21-15(17)3/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1
• InChIKey: CTZLOAXIGNJLQW-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.222417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47059965
• LogD (pH = 7.4): 0.4739831
• Log P: 0.47402647
• 摩尔折射率: 98.3346 cm^3
• 极化性: 37.521816 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4