1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 730656
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(OC)ccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-28-22-8-4-6-19(16-22)17-24-14-9-21(10-15-24)26-13-5-7-20(18-26)23(27)25-11-2-3-12-25/h4,6,8,16,20-21H,2-3,5,7,9-15,17-18H2,1H3
• InChIKey: HENSLMWPCSPDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(3-methoxybenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7555356
• LogD (pH = 7.4): -0.68171716
• Log P: 2.0590026
• Molar Refractivity: 113.8995 cm^3
• Polarizability: 44.388058 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.36
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5