N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 628639
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCC1CN(CCC1)C)(F)(F)F
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-11-8-13(16(17,18)19)22-14(21-11)9-20-15(24)6-5-12-4-3-7-23(2)10-12/h8,12H,3-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: ZMAMDDMYKUPAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.802875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2177651
• LogD (pH = 7.4): 0.40119952
• Log P: 2.0976439
• 摩尔折射率: 85.1688 cm^3
• 极化性: 31.847507 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6