(3R,4S)-3,4-dimethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 611847
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C16H21N3O3/c1-12-10-18(9-6-16(12,2)21)15(20)14-5-4-13(22-14)11-19-8-3-7-17-19/h3-5,7-8,12,21H,6,9-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: KLRPZTVUDKYXOU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4816609
• LogD (pH = 7.4): 0.4817775
• Log P: 0.481779
• 摩尔折射率: 93.4931 cm^3
• 极化性: 31.021648 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.89
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3