N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 652168
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-24-11-8-15(9-12-24)25-10-4-5-14(13-25)23-18(26)16-6-2-3-7-17(16)19(20,21)22/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,23,26)
• InChIKey: HKWNNBBMHFOTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.257153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2325943
• LogD (pH = 7.4): 0.42499942
• Log P: 2.436426
• 摩尔折射率: 96.6882 cm^3
• 极化性: 36.02589 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: 1.83
• LOG S: -3.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3