3-(pyrrolidine-1-carbonyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine

• ChemBase ID: 818831
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(C1CN(C2CCN(Cc3sccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H31N3OS/c24-20(22-9-1-2-10-22)17-5-3-11-23(15-17)18-7-12-21(13-8-18)16-19-6-4-14-25-19/h4,6,14,17-18H,1-3,5,7-13,15-16H2
• InChIKey: XYUMAHCFAKLYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-(2-thienylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9551897
• LogD (pH = 7.4): -0.65945214
• Log P: 2.1295552
• Molar Refractivity: 104.3262 cm^3
• Polarizability: 40.51649 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.98
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4