N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 794618
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: N1(C2CCN(Cc3sccc3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccs1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-16-19-4-1-2-10-23-19)18-6-13-26(14-7-18)20-8-11-25(12-9-20)17-21-5-3-15-28-21/h1-5,10,15,18,20H,6-9,11-14,16-17H2,(H,24,27)
• InChIKey: JNMFNFGDBLUXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-1'-(2-thienylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.101254
• LogD (pH = 7.4): -0.66514087
• Log P: 1.9324467
• Molar Refractivity: 113.976 cm^3
• Polarizability: 44.414234 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: 0.74
• LOG S: -3.0
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6