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

• ChemBase ID: 579973
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: N1(C2CCN(Cc3cscc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cscc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-15-18-2-1-8-23-14-18)20-3-11-26(12-4-20)21-5-9-25(10-6-21)16-19-7-13-28-17-19/h1-2,7-8,13-14,17,20-21H,3-6,9-12,15-16H2,(H,24,27)
• InChIKey: NQVKLQCLEQUKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.167764
• LogD (pH = 7.4): -0.8291438
• Log P: 1.7185354
• Molar Refractivity: 114.7141 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: 0.74
• LOG S: -2.75
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6