[1-(4-{4-[(3-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol

• ChemBase ID: 661127
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCc3ccccc3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c31-21-23-9-5-17-30(20-23)27(32)24-10-12-26(13-11-24)29-18-14-25(15-19-29)28-16-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-13,23,25,28,31H,4-5,8-9,14-21H2
• InChIKey: XHJNAOAENJVBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-{4-[(3-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-{4-[(3-phenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol
• Synonyms: [1-(4-{4-[(3-phenylpropyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07067172
• LogD (pH = 7.4): 0.57107615
• Log P: 3.3009603
• Molar Refractivity: 131.9269 cm^3
• Polarizability: 50.298058 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -5.7
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8