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

• ChemBase编号: 774732
• 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)CCC1N(C)CCCC1)(F)(F)F
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C(F)(F)F)CCC1CCCCN1C
• InChI: InChI=1S/C16H23F3N4O/c1-11-9-13(16(17,18)19)22-14(21-11)10-20-15(24)7-6-12-5-3-4-8-23(12)2/h9,12H,3-8,10H2,1-2H3,(H,20,24)
• InChIKey: PKOXGIJNYJKRQL-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-2-yl)propanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.803887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2910429
• LogD (pH = 7.4): 0.084871724
• Log P: 2.2002077
• 摩尔折射率: 85.039 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: 1.61
• LOG S: -3.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6