2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 372593
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(ccn1C)NC(=O)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H24N4O2/c1-13(2)10-18(8-6-14(13,3)20)9-12(19)15-11-5-7-17(4)16-11/h5,7,20H,6,8-10H2,1-4H3,(H,15,16,19)/t14-/m0/s1
• InChIKey: AKFJDPANBDCZKM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61786294
• LogD (pH = 7.4): 0.59890467
• Log P: 0.6950837
• 摩尔折射率: 90.6887 cm^3
• 极化性: 29.94495 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.91
• LOG S: -2.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3