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

• ChemBase ID: 401427
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3S/c1-13(2)19-22-16(12-27-19)20(24)23-7-3-4-15(11-23)21-14-5-6-17-18(10-14)26-9-8-25-17/h5-6,10,12-13,15,21H,3-4,7-9,11H2,1-2H3
• InChIKey: XZNKDEUFCCHCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7624476
• LogD (pH = 7.4): 2.9329894
• Log P: 2.9356642
• Molar Refractivity: 105.8597 cm^3
• Polarizability: 39.95263 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: 3.21
• LOG S: -4.19
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3