3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 791323
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3/c22-21(23,24)14-3-5-15(6-4-14)26-20(28)27-9-1-2-17(13-27)25-16-7-8-18-19(12-16)30-11-10-29-18/h3-8,12,17,25H,1-2,9-11,13H2,(H,26,28)
• InChIKey: AONUFVILQFSRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.370122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2813184
• LogD (pH = 7.4): 3.453108
• Log P: 3.4558072
• 摩尔折射率: 107.8162 cm^3
• 极化性: 39.139904 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 4.51
• LOG S: -6.45
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3