N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase ID: 552248
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H30N2O3S/c24-21(22-17-2-3-19-20(15-17)26-12-11-25-19)4-1-16-5-9-23(10-6-16)18-7-13-27-14-8-18/h2-3,15-16,18H,1,4-14H2,(H,22,24)
• InChIKey: HOGRPROHSVDWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7799255
• LogD (pH = 7.4): -0.05012465
• Log P: 2.696545
• Molar Refractivity: 111.2339 cm^3
• Polarizability: 42.903145 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.69
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5