1-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}propan-1-ol

• ChemBase ID: 706151
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(CCC(CC1)C(O)CC)CCCc1cnccc1
• Canonical SMILES: CCC(C1CCN(CC1)CCCc1cccnc1)O
• InChI: InChI=1S/C16H26N2O/c1-2-16(19)15-7-11-18(12-8-15)10-4-6-14-5-3-9-17-13-14/h3,5,9,13,15-16,19H,2,4,6-8,10-12H2,1H3
• InChIKey: QIAJAVRQFHSSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}propan-1-ol
• IUPAC Traditional name: 1-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}propan-1-ol
• Synonyms: 1-{1-[3-(3-pyridinyl)propyl]-4-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2483245
• LogD (pH = 7.4): 0.43834025
• Log P: 2.1479578
• Molar Refractivity: 79.2849 cm^3
• Polarizability: 31.038559 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.55
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5