(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 496536
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc(Cn2nccc2)ccc1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H31N3O/c1-17(2)12-20-16-23(11-8-21(20,3)25)14-18-6-4-7-19(13-18)15-24-10-5-9-22-24/h4-7,9-10,13,17,20,25H,8,11-12,14-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: OUMPZOVUUOEJAW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0011815127
• LogD (pH = 7.4): 1.4399818
• Log P: 3.321092
• 摩尔折射率: 114.6462 cm^3
• 极化性: 40.17824 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.17
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6