N-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine

• ChemBase ID: 356899
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C(=O)(N1CC(Nc2cc3c(OCO3)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3S/c1-26-18-15(5-2-8-20-18)19(23)22-9-3-4-14(11-22)21-13-6-7-16-17(10-13)25-12-24-16/h2,5-8,10,14,21H,3-4,9,11-12H2,1H3
• InChIKey: MBCLTOJXKMNSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.506601
• LogD (pH = 7.4): 2.6375833
• Log P: 2.6395376
• Molar Refractivity: 103.1062 cm^3
• Polarizability: 38.861416 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.21
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3