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

• ChemBase编号: 533147
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C22H25N3O2/c1-22(27)12-13-25(15-17(22)14-16-8-4-3-5-9-16)21(26)20-18-10-6-7-11-19(18)24(2)23-20/h3-11,17,27H,12-15H2,1-2H3/t17-,22+/m0/s1
• InChIKey: KOWIIVUEMYFDPI-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(1-methylindazole-3-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(1-methyl-1H-indazol-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7601588
• LogD (pH = 7.4): 2.760159
• Log P: 2.760159
• 摩尔折射率: 117.2638 cm^3
• 极化性: 41.634357 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3