methyl N-{[(3S,4S)-3-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl]methyl}carbamate

• ChemBase编号: 419395
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C[C@H]([C@H](CNC(=O)OC)CC1)O
• Canonical SMILES: COC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C18H22N4O4/c1-26-18(25)19-11-13-7-10-21(12-16(13)23)17(24)14-5-2-3-6-15(14)22-9-4-8-20-22/h2-6,8-9,13,16,23H,7,10-12H2,1H3,(H,19,25)/t13-,16+/m0/s1
• InChIKey: GBWOOZQIXGEHEG-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(3S,4S)-3-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(3S,4S)-3-hydroxy-1-[2-(pyrazol-1-yl)benzoyl]piperidin-4-yl]methyl}carbamate
• 别名: methyl ({(3S*,4S*)-3-hydroxy-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}methyl)carbamate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.43356985
• LogD (pH = 7.4): 0.4336254
• Log P: 0.43362615
• 摩尔折射率: 95.8214 cm^3
• 极化性: 36.8048 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.414803
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5