N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 853158
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(c1ccc(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-24-11-8-17(9-12-24)25-10-2-3-16(13-25)23-18(26)14-4-6-15(7-5-14)19(20,21)22/h4-7,16-17H,2-3,8-13H2,1H3,(H,23,26)
• InChIKey: NMEDCVUZWVTDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.828676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2807274
• LogD (pH = 7.4): 0.38423103
• Log P: 2.436426
• 摩尔折射率: 96.6882 cm^3
• 极化性: 36.024605 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3