4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 662289
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-11-21-24(12-14)13-15-6-8-23(9-7-15)19(26)22-17-5-3-4-16(10-17)18(25)20-2/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: ZXYAWKAYCLWCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)phenyl]-4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]phenyl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6107202
• LogD (pH = 7.4): 1.6108414
• Log P: 1.6108438
• 摩尔折射率: 113.6498 cm^3
• 极化性: 37.5975 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4