6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 504350
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CCC1)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2/c1-14-4-3-9-27(12-14)13-17-7-8-18(20(29)26-17)19(28)25-11-15-5-2-6-16(10-15)21(22,23)24/h2,5-8,10,14H,3-4,9,11-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: RYRMZYLGUDNAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-[(3-methyl-1-piperidinyl)methyl]-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.180582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0015667254
• LogD (pH = 7.4): 1.7727352
• Log P: 2.5965583
• 摩尔折射率: 107.128 cm^3
• 极化性: 39.146465 Å^3
• 极化表面积: 61.44 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: 3.12
• LOG S: -5.74
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5