3-(3-methoxypropyl)-1-[3-(piperidin-4-ylmethyl)benzoyl]piperidine

• ChemBase ID: 450936
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H34N2O2/c1-26-14-4-7-19-6-3-13-24(17-19)22(25)21-8-2-5-20(16-21)15-18-9-11-23-12-10-18/h2,5,8,16,18-19,23H,3-4,6-7,9-15,17H2,1H3
• InChIKey: ZDBYEEWTMIJRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[3-(piperidin-4-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[3-(piperidin-4-ylmethyl)benzoyl]piperidine
• Synonyms: 3-(3-methoxypropyl)-1-[3-(4-piperidinylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09977051
• LogD (pH = 7.4): 0.35713962
• Log P: 3.131796
• Molar Refractivity: 107.4473 cm^3
• Polarizability: 41.470726 Å^3
• Polar Surface Area: 41.57 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: 2.33
• LOG S: -3.8
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7