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

• ChemBase ID: 511520
• Molecular Formular: C18H21N3O3S2
• Molecular Mass: 391.50764
• Monoisotopic Mass: 391.10243355
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O3S2/c1-25-18-20-14(11-26-18)17(22)21-6-2-3-13(10-21)19-12-4-5-15-16(9-12)24-8-7-23-15/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3
• InChIKey: BSIPPPPAEIRALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7083297
• LogD (pH = 7.4): 2.8788695
• Log P: 2.8815446
• Molar Refractivity: 104.4498 cm^3
• Polarizability: 39.44488 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: 2.93
• LOG S: -4.46
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3