2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 333903
• 分子式: C19H25ClF3N3O
• 平均质量: 403.8695096
• 单一同位素质量: 403.16382478
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H25ClF3N3O/c1-25-9-6-15(7-10-25)26-8-2-3-14(12-26)24-18(27)16-11-13(19(21,22)23)4-5-17(16)20/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,24,27)
• InChIKey: TVKMSMUZINAGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.343086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.600929
• LogD (pH = 7.4): 1.0502737
• Log P: 3.0404706
• 摩尔折射率: 101.493 cm^3
• 极化性: 37.982178 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: 3.0
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3