2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 697157
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nccc1)c1cc(CN(C(=O)CN2CC(O)CCC2)C)ccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-20(18(24)14-21-9-3-7-17(23)13-21)12-15-5-2-6-16(11-15)22-10-4-8-19-22/h2,4-6,8,10-11,17,23H,3,7,9,12-14H2,1H3
• InChIKey: NYULKJFPSJELJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0812085
• LogD (pH = 7.4): 0.5494318
• Log P: 0.89431643
• 摩尔折射率: 94.1661 cm^3
• 极化性: 36.599804 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5