N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 381798
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H31N3O3S/c28-23(25-18-6-7-20-21(15-18)30-14-13-29-20)8-5-17-9-11-27(12-10-17)16-24-26-19-3-1-2-4-22(19)31-24/h6-7,15,17H,1-5,8-14,16H2,(H,25,28)
• InChIKey: FOWWPASPCWQIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3720223
• LogD (pH = 7.4): 3.1248884
• Log P: 3.7589266
• Molar Refractivity: 122.9253 cm^3
• Polarizability: 47.05913 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: 4.09
• LOG S: -5.61
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6