N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 456410
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H21F3N4O2/c1-12-7-16(25-24-12)9-23-18(28)14-5-6-17(27)26(11-14)10-13-3-2-4-15(8-13)19(20,21)22/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: TVJGUIXJBLQSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.5733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7958677
• LogD (pH = 7.4): 1.7960281
• Log P: 1.7960328
• 摩尔折射率: 98.0742 cm^3
• 极化性: 36.059452 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.09
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6