1-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase ID: 632785
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N1(C(=O)c2ccc(N3CCC(NC4Cc5c(C4)cccc5)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O2/c30-25-6-3-13-29(18-25)26(31)19-7-9-24(10-8-19)28-14-11-22(12-15-28)27-23-16-20-4-1-2-5-21(20)17-23/h1-2,4-5,7-10,22-23,25,27,30H,3,6,11-18H2
• InChIKey: XRQBMTRKWZORTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3141135
• LogD (pH = 7.4): 0.28976488
• Log P: 2.9112928
• Molar Refractivity: 125.3657 cm^3
• Polarizability: 47.640232 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -5.42
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4