N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 580260
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3nc(ccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-15-5-2-9-19(26-15)14-27-10-4-6-16(13-27)12-25-20(28)17-7-3-8-18(11-17)21(22,23)24/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,25,28)
• InChIKey: FUHKTLRGPYVSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0594738
• LogD (pH = 7.4): 2.7432199
• Log P: 3.174017
• 摩尔折射率: 102.7021 cm^3
• 极化性: 38.30035 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.56
• LOG S: -5.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5