(4S)-3,3,4-trimethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 529054
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H25N3O2/c1-15(2)10-19(9-8-16(15,3)21)14(20)13-11-6-4-5-7-12(11)17-18-13/h21H,4-10H2,1-3H3,(H,17,18)/t16-/m0/s1
• InChIKey: CQVGSWRIFGHAOU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.850143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7479279
• LogD (pH = 7.4): 1.7479316
• Log P: 1.7479318
• 摩尔折射率: 82.8807 cm^3
• 极化性: 31.099405 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1