(1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 572811
• Molecular Formular: C26H41N3O2
• Molecular Mass: 427.62264
• Monoisotopic Mass: 427.31987757
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H41N3O2/c30-21-25-10-4-5-16-29(25)26(31)23-11-19-28(20-12-23)24-13-17-27(18-14-24)15-6-9-22-7-2-1-3-8-22/h1-3,7-8,23-25,30H,4-6,9-21H2
• InChIKey: AWKKMTGRNQVUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperidin-2-yl)methanol
• Synonyms: (1-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8574307
• LogD (pH = 7.4): -0.3064247
• Log P: 2.6082299
• Molar Refractivity: 127.5098 cm^3
• Polarizability: 49.788605 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.41
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7