6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 660867
• 分子式: C27H28F3N3O2
• 平均质量: 483.5253296
• 单一同位素质量: 483.21336181
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)Cc1ccccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H28F3N3O2/c28-27(29,30)22-8-4-7-21(16-22)17-31-25(34)24-10-9-23(32-26(24)35)18-33-13-11-20(12-14-33)15-19-5-2-1-3-6-19/h1-10,16,20H,11-15,17-18H2,(H,31,34)(H,32,35)
• InChIKey: PJYIWLINNHBRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-[(4-benzyl-1-piperidinyl)methyl]-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.719121
• LogD (pH = 7.4): 3.4836574
• Log P: 4.202827
• 摩尔折射率: 131.901 cm^3
• 极化性: 48.585987 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.54
• LOG S: -7.58
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7