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

• ChemBase编号: 531107
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(c2c(CNC(=O)Cn3nccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cn1cccn1
• InChI: InChI=1S/C16H21N5O2/c22-14-5-2-8-20(11-14)16-13(4-1-6-17-16)10-18-15(23)12-21-9-3-7-19-21/h1,3-4,6-7,9,14,22H,2,5,8,10-12H2,(H,18,23)
• InChIKey: RNSGMVGRZDCABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39935878
• LogD (pH = 7.4): 0.25756434
• Log P: 0.28058723
• 摩尔折射率: 98.4662 cm^3
• 极化性: 32.824055 Å^3
• 极化表面积: 83.28 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: 0.2
• LOG S: -3.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5