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

• ChemBase ID: 502405
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc5c(OCO5)cc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O4/c29-22-2-1-11-28(16-22)25(30)19-4-6-21(7-5-19)27-12-9-20(10-13-27)26-15-18-3-8-23-24(14-18)32-17-31-23/h3-8,14,20,22,26,29H,1-2,9-13,15-17H2
• InChIKey: AFYKKDZGUYPEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC Traditional name: 1-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• Synonyms: 1-(4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0241313
• LogD (pH = 7.4): 0.08700945
• Log P: 2.1462095
• Molar Refractivity: 123.3978 cm^3
• Polarizability: 47.303356 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -4.32
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5