2-(3-hydroxypiperidin-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 628359
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(ncc(c1)CN(C(=O)CN1CC(O)CCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CCCC(C1)O)C
• InChI: InChI=1S/C19H26N4O3/c1-21(19(25)14-22-8-4-6-17(24)13-22)11-15-10-20-23(12-15)16-5-3-7-18(9-16)26-2/h3,5,7,9-10,12,17,24H,4,6,8,11,13-14H2,1-2H3
• InChIKey: PXXCEEFMURCZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.081938
• LogD (pH = 7.4): 0.4734209
• Log P: 0.73664516
• 摩尔折射率: 100.6293 cm^3
• 极化性: 39.12042 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6