(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-3-ol

• ChemBase ID: 862716
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O4/c1-2-10-23-18-6-4-3-5-17(18)22(26)24-11-9-16(19(25)13-24)15-7-8-20-21(12-15)28-14-27-20/h2-8,12,16,19,23,25H,1,9-11,13-14H2/t16-,19+/m0/s1
• InChIKey: BLXNPLPSIUYOEJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(prop-2-en-1-ylamino)benzoyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[2-(allylamino)benzoyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4677305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0221994
• LogD (pH = 7.4): 3.0227323
• Log P: 3.022739
• Molar Refractivity: 108.1233 cm^3
• Polarizability: 40.742764 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.27
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5