1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-4-ol

• ChemBase ID: 317866
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: C(=O)(N1CCC(CC1)O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c29-24-12-19-28(20-13-24)25(30)22-8-17-27(18-9-22)23-10-15-26(16-11-23)14-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-24,29H,4,7-20H2
• InChIKey: JPMJLADCKWIWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-4-ol
• Synonyms: 1-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.177591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.759402
• LogD (pH = 7.4): -1.2083964
• Log P: 1.7062583
• Molar Refractivity: 123.1296 cm^3
• Polarizability: 47.944622 Å^3
• Polar Surface Area: 47.02 Å^2