N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 821155
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-14-18-3-1-8-23-13-18)20-4-2-9-26(16-20)21-5-10-25(11-6-21)15-19-7-12-28-17-19/h1,3,7-8,12-13,17,20-21H,2,4-6,9-11,14-16H2,(H,24,27)
• InChIKey: ZUNMKPBMWYTVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)-1'-(3-thienylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0429115
• LogD (pH = 7.4): -0.8900648
• Log P: 1.8744429
• Molar Refractivity: 114.5601 cm^3
• Polarizability: 44.41073 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.16
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6