1-(carbamoylmethyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 680971
• 分子式: C15H22F3N5O2
• 平均质量: 361.3626896
• 单一同位素质量: 361.17255963
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1CCN(CC(=O)N)CC1)C(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C15H22F3N5O2/c1-10-8-12(15(16,17)18)21-23(10)7-4-20-14(25)11-2-5-22(6-3-11)9-13(19)24/h8,11H,2-7,9H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: NIMRVRSCSQXENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7920142
• LogD (pH = 7.4): -0.22758937
• Log P: 0.04389532
• 摩尔折射率: 96.7395 cm^3
• 极化性: 31.808104 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7