N-(pyridin-2-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 766513
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscc1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-14-20-5-1-2-9-23-20)19-4-3-10-26(16-19)21-6-11-25(12-7-21)15-18-8-13-28-17-18/h1-2,5,8-9,13,17,19,21H,3-4,6-7,10-12,14-16H2,(H,24,27)
• InChIKey: FCVHYCPYBBOBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-1'-(3-thienylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9072983
• LogD (pH = 7.4): -0.7883264
• Log P: 1.9559149
• Molar Refractivity: 114.0379 cm^3
• Polarizability: 44.41158 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: 1.81
• LOG S: -3.03
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6