1-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase ID: 457932
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cncc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H23ClN2O2/c21-18-12-17(13-22-14-18)20(25)23-10-8-16(9-11-23)19(24)7-6-15-4-2-1-3-5-15/h1-5,12-14,16,19,24H,6-11H2
• InChIKey: ZYJJTRHWFKHAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• Synonyms: 1-{1-[(5-chloro-3-pyridinyl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9536633
• LogD (pH = 7.4): 2.95374
• Log P: 2.9537408
• Molar Refractivity: 99.7588 cm^3
• Polarizability: 38.29146 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.99
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5