N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 595539
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-13-4-2-3-5-15(13)18(25)21-17-6-9-20-23(17)14-7-10-22(11-8-14)12-16(19)24/h2-6,9,14H,7-8,10-12H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: KNRLYZVJMYXSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.25725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.872941
• LogD (pH = 7.4): 0.59498614
• Log P: 0.7935499
• 摩尔折射率: 108.1473 cm^3
• 极化性: 36.33829 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.99
• LOG S: -2.54
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5