(3S,4S)-1-(3-aminobenzoyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 583794
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)c2cc(N)ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C19H20N2O4/c20-14-3-1-2-13(8-14)19(23)21-7-6-15(16(22)10-21)12-4-5-17-18(9-12)25-11-24-17/h1-5,8-9,15-16,22H,6-7,10-11,20H2/t15-,16+/m0/s1
• InChIKey: CBTHBZLHTJAWNB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-aminobenzoyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3-aminobenzoyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-aminobenzoyl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3377619
• LogD (pH = 7.4): 1.3397595
• Log P: 1.3397851
• Molar Refractivity: 93.4672 cm^3
• Polarizability: 35.473373 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.1
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2