[4-(3-phenylpropyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 662413
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(Cc2cnccc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H28N2O/c24-18-21(10-4-8-19-6-2-1-3-7-19)11-14-23(15-12-21)17-20-9-5-13-22-16-20/h1-3,5-7,9,13,16,24H,4,8,10-12,14-15,17-18H2
• InChIKey: DCMQOPJAKUAIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-phenylpropyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(3-phenylpropyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [4-(3-phenylpropyl)-1-(3-pyridinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48239768
• LogD (pH = 7.4): 2.2408779
• Log P: 3.3211412
• Molar Refractivity: 99.2822 cm^3
• Polarizability: 38.815437 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.45
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7