N-{[(3S,4S)-3-hydroxy-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-2-methoxybenzamide

• ChemBase编号: 477726
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)c3c(OC)cccc3)CC2)O)cn(nc1)C
• Canonical SMILES: COc1ccccc1C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-22-11-14(10-21-22)19(26)23-8-7-13(16(24)12-23)9-20-18(25)15-5-3-4-6-17(15)27-2/h3-6,10-11,13,16,24H,7-9,12H2,1-2H3,(H,20,25)/t13-,16+/m0/s1
• InChIKey: LWFMLNYYMKLCNM-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14713413
• LogD (pH = 7.4): -0.14712054
• Log P: -0.14712027
• 摩尔折射率: 111.8732 cm^3
• 极化性: 37.687214 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.16
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5