(3R,4R)-4-cyclobutyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 659865
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(nn(c1)C)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Cn1nc(c(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1)C
• InChI: InChI=1S/C16H27N3O/c1-12-9-19(11-14-10-18(3)17-13(14)2)8-7-16(12,20)15-5-4-6-15/h10,12,15,20H,4-9,11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: PQWJQEFCLYSYHQ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.517109
• LogD (pH = 7.4): 0.2191439
• Log P: 1.4201707
• 摩尔折射率: 92.6689 cm^3
• 极化性: 31.599146 Å^3
• 极化表面积: 41.29 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: 1.28
• LOG S: -1.31
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3