3-{1-[1-(3-chlorophenyl)piperidin-4-yl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase ID: 661929
• Molecular Formular: C22H32ClN3O
• Molecular Mass: 389.96198
• Monoisotopic Mass: 389.22339034
• SMILES: N1(C2CCN(c3cc(Cl)ccc3)CC2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H32ClN3O/c23-18-4-1-5-21(15-18)25-13-10-20(11-14-25)26-12-2-3-17(16-26)6-9-22(27)24-19-7-8-19/h1,4-5,15,17,19-20H,2-3,6-14,16H2,(H,24,27)
• InChIKey: DHYMMHOCQBFVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(3-chlorophenyl)piperidin-4-yl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[1-(3-chlorophenyl)piperidin-4-yl]piperidin-3-yl}-N-cyclopropylpropanamide
• Synonyms: 3-[1'-(3-chlorophenyl)-1,4'-bipiperidin-3-yl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.064325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0415334
• LogD (pH = 7.4): 1.1145566
• Log P: 3.378673
• Molar Refractivity: 112.1536 cm^3
• Polarizability: 43.34376 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -5.31
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6