N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 587634
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31N3O3/c29-25(19-6-9-22(10-7-19)27-12-2-1-3-13-27)28-14-4-5-21(18-28)26-20-8-11-23-24(17-20)31-16-15-30-23/h6-11,17,21,26H,1-5,12-16,18H2
• InChIKey: GGTKGAKXPZNKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-piperidinyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2948244
• LogD (pH = 7.4): 3.4799798
• Log P: 3.4828444
• Molar Refractivity: 123.9518 cm^3
• Polarizability: 46.298 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -5.67
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4