1-[4-(4-{[(2,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 499338
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(ccc(c4)OC)OC)CC3)cc2)CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)O)OC
• InChI: InChI=1S/C26H35N3O4/c1-32-24-9-10-25(33-2)20(16-24)17-27-21-11-14-28(15-12-21)22-7-5-19(6-8-22)26(31)29-13-3-4-23(30)18-29/h5-10,16,21,23,27,30H,3-4,11-15,17-18H2,1-2H3
• InChIKey: VFHZZXGRFOJBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86688
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.84530056
• LogD (pH = 7.4): 0.6033329
• Log P: 2.2076335
• Molar Refractivity: 130.5573 cm^3
• Polarizability: 49.870342 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.76
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5