1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 379645
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H21ClN2O2/c20-16-2-4-17(5-3-16)24-18-9-13-22(14-10-18)19(23)6-1-15-7-11-21-12-8-15/h2-5,7-8,11-12,18H,1,6,9-10,13-14H2
• InChIKey: JQDOPURFVPXDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-{3-[4-(4-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.61799
• LogD (pH = 7.4): 2.7328148
• Log P: 2.7345557
• Molar Refractivity: 94.2143 cm^3
• Polarizability: 36.770237 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.26
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5