3-(2-ethyl-1H-imidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 512174
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-3-17-20-8-11-21(17)9-4-18(23)22-10-7-19(24,15(2)14-22)16-5-12-25-13-6-16/h8,11,15-16,24H,3-7,9-10,12-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: QUDBOBHWSMEIKY-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5935583
• LogD (pH = 7.4): 0.20345664
• Log P: 0.4003967
• 摩尔折射率: 96.7005 cm^3
• 极化性: 37.60837 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5