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

• ChemBase ID: 481765
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cscc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H31N3OS/c24-20(23-8-1-2-9-23)18-3-12-22(13-4-18)19-5-10-21(11-6-19)15-17-7-14-25-16-17/h7,14,16,18-19H,1-6,8-13,15H2
• InChIKey: HRWIVHSLTQOKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9677656
• LogD (pH = 7.4): -0.63450897
• Log P: 1.8412083
• Molar Refractivity: 104.6961 cm^3
• Polarizability: 40.51384 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -1.71