N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 458924
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: n1c(csc1CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-14(2)17-12-28-20(23-17)11-24-7-3-4-15(10-24)9-22-21(25)16-5-6-18-19(8-16)27-13-26-18/h5-6,8,12,14-15H,3-4,7,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: SUGMUYSUAOYNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.174315
• LogD (pH = 7.4): 2.7494102
• Log P: 3.0310838
• Molar Refractivity: 108.9112 cm^3
• Polarizability: 42.143864 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.18
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5