1-[4-(4-{[(3-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 345212
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(ccc4)C)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-19-4-2-5-20(16-19)17-26-22-11-14-27(15-12-22)23-9-7-21(8-10-23)25(30)28-13-3-6-24(29)18-28/h2,4-5,7-10,16,22,24,26,29H,3,6,11-15,17-18H2,1H3
• InChIKey: YRTMDQVDIIBBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[(3-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(4-{[(3-methylphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-(4-{4-[(3-methylbenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16812009
• LogD (pH = 7.4): 0.70928067
• Log P: 3.0363972
• Molar Refractivity: 122.6721 cm^3
• Polarizability: 46.60623 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -5.32
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5