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

• ChemBase ID: 553648
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(C1CN(C2CCN(Cc3cscc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H31N3OS/c24-20(22-8-1-2-9-22)18-4-3-10-23(15-18)19-5-11-21(12-6-19)14-17-7-13-25-16-17/h7,13,16,18-19H,1-6,8-12,14-15H2
• InChIKey: LNWJKOXJSOGKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.874853
• LogD (pH = 7.4): -0.74165523
• Log P: 1.9971157
• Molar Refractivity: 104.5421 cm^3
• Polarizability: 40.51384 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