N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 851428
• 分子式: C16H25F3N4O
• 平均质量: 346.3911096
• 单一同位素质量: 346.1980461
• SMILES: c1(nn(c(c1)C)CCNC(=O)CCC1N(C)CCCC1)C(F)(F)F
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C16H25F3N4O/c1-12-11-14(16(17,18)19)21-23(12)10-8-20-15(24)7-6-13-5-3-4-9-22(13)2/h11,13H,3-10H2,1-2H3,(H,20,24)
• InChIKey: MXIQKYUECZGJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.168563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.174171
• LogD (pH = 7.4): 0.10299412
• Log P: 2.2135344
• 摩尔折射率: 97.802 cm^3
• 极化性: 32.283287 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7