N-(2H-1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-amine

• ChemBase ID: 335638
• Molecular Formular: C17H17ClN2O3S
• Molecular Mass: 364.84648
• Monoisotopic Mass: 364.06484109
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCO4)cc3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17ClN2O3S/c18-16-6-5-15(24-16)17(21)20-7-1-2-12(9-20)19-11-3-4-13-14(8-11)23-10-22-13/h3-6,8,12,19H,1-2,7,9-10H2
• InChIKey: MIUONOAQMNMOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1848009
• LogD (pH = 7.4): 3.3155065
• Log P: 3.3174572
• Molar Refractivity: 93.0453 cm^3
• Polarizability: 35.521378 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3