(3S,4R)-1-(1H-indazole-3-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 640397
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)10-13-11-21(9-8-18(13,3)23)17(22)16-14-6-4-5-7-15(14)19-20-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,19,20)/t13-,18+/m0/s1
• InChIKey: HMMNIEKMDZODKX-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indazole-3-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(1H-indazole-3-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.198308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.234258
• LogD (pH = 7.4): 2.2335932
• Log P: 2.2342668
• 摩尔折射率: 91.1024 cm^3
• 极化性: 35.79192 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3