N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 363459
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2cc(C(=O)NCCCN3C(CO)CCCC3)ccc2)c[nH]nc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H26N4O2/c24-14-18-7-1-2-9-23(18)10-4-8-20-19(25)16-6-3-5-15(11-16)17-12-21-22-13-17/h3,5-6,11-13,18,24H,1-2,4,7-10,14H2,(H,20,25)(H,21,22)
• InChIKey: FXYBCHPHOFOLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.338102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9114742
• LogD (pH = 7.4): -0.32564235
• Log P: 1.297607
• 摩尔折射率: 99.8457 cm^3
• 极化性: 38.910465 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7