1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 502717
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19ClN2O3S/c19-17-6-5-16(25-17)18(22)21-7-1-2-13(11-21)20-12-3-4-14-15(10-12)24-9-8-23-14/h3-6,10,13,20H,1-2,7-9,11H2
• InChIKey: KOXGILGNSBXPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(5-chlorothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-[(5-chloro-2-thienyl)carbonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0341358
• LogD (pH = 7.4): 3.2046812
• Log P: 3.2073562
• Molar Refractivity: 98.2358 cm^3
• Polarizability: 37.35313 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: 3.59
• LOG S: -5.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3